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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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/ID_280-4eeeb2c7/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_280-4eeeb2c7/inputs/seq.fa: 2 curr_seq: _UAUAUACACACACACACACAC_ curr_seq: _GUGUGUGUGUGUGUGUAUAUA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UAUAUACACACACACACACAC chainId: B, chainSeq: GUGUGUGUGUGUGUGUAUAUA 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: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 655.393520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 655.393520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.839567 (E_RNA) where: Base-Base interactions energy: -1.119 where: short stacking energy: -1.119 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: 755.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -356.498712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.498712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.885781 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -90.772 Base-Backbone interact. energy: -0.860 local terms energy: -115.486130 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 10.387 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -318.748935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.748935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.456405 (E_RNA) where: Base-Base interactions energy: -222.508 where: short stacking energy: -68.172 Base-Backbone interact. energy: 0.671 local terms energy: -108.619286 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 11.707 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -350.445291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.445291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784513 (E_RNA) where: Base-Base interactions energy: -264.852 where: short stacking energy: -86.612 Base-Backbone interact. energy: 0.218 local terms energy: -98.149861 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -17.627 Dist. restrs. and SS energy: 12.339 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -317.823455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.823455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.263241 (E_RNA) where: Base-Base interactions energy: -213.746 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.199 local terms energy: -115.318585 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 11.440 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -314.936774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.936774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.114418 (E_RNA) where: Base-Base interactions energy: -230.016 where: short stacking energy: -94.368 Base-Backbone interact. energy: -0.077 local terms energy: -106.022182 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 21.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -239.249353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.249353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523574 (E_RNA) where: Base-Base interactions energy: -162.471 where: short stacking energy: -67.075 Base-Backbone interact. energy: 1.022 local terms energy: -97.074664 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 19.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -303.472015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.807442 (E_RNA) where: Base-Base interactions energy: -222.849 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.332 local terms energy: -101.626332 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 21.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -256.029579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.500932 (E_RNA) where: Base-Base interactions energy: -179.278 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.993 local terms energy: -98.667673 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 21.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -279.367653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.367653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.358005 (E_RNA) where: Base-Base interactions energy: -199.612 where: short stacking energy: -79.188 Base-Backbone interact. energy: -1.156 local terms energy: -99.590070 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 20.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -261.127359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.127359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.335472 (E_RNA) where: Base-Base interactions energy: -195.473 where: short stacking energy: -72.900 Base-Backbone interact. energy: 0.668 local terms energy: -90.610809 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 19.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.080 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -383.008939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.008939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479347 (E_RNA) where: Base-Base interactions energy: -277.547 where: short stacking energy: -102.385 Base-Backbone interact. energy: -0.766 local terms energy: -112.537009 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -363.151961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.151961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820227 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -108.120 Base-Backbone interact. energy: -0.475 local terms energy: -108.153550 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -23.566 Dist. restrs. and SS energy: 15.668 (S_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: -372.152640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.193473 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -96.727 Base-Backbone interact. energy: -0.197 local terms energy: -105.597126 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -15.581 Dist. restrs. and SS energy: 7.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -383.699795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.699795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825204 (E_RNA) where: Base-Base interactions energy: -282.485 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.141 local terms energy: -116.199047 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 15.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -341.438084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.438084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.597704 (E_RNA) where: Base-Base interactions energy: -256.527 where: short stacking energy: -94.489 Base-Backbone interact. energy: -0.067 local terms energy: -99.069315 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -18.567 Dist. restrs. and SS energy: 13.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -336.784924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.784924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.043088 (E_RNA) where: Base-Base interactions energy: -255.396 where: short stacking energy: -90.155 Base-Backbone interact. energy: -1.489 local terms energy: -95.158111 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 15.258 (S_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: -297.340040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.340040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.803626 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -74.009 Base-Backbone interact. energy: -0.874 local terms energy: -100.175671 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -22.419 Dist. restrs. and SS energy: 12.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -341.709241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.709241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.439640 (E_RNA) where: Base-Base interactions energy: -247.302 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.412 local terms energy: -101.725188 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -264.582223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.582223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.530942 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.814 local terms energy: -76.446137 where: bonds (distance) C4'-P energy: -8.288 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -17.861 Dist. restrs. and SS energy: 12.949 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -339.973691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.973691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.007109 (E_RNA) where: Base-Base interactions energy: -257.850 where: short stacking energy: -103.719 Base-Backbone interact. energy: -0.552 local terms energy: -90.604601 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -9.966 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 9.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -384.683087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.683087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941280 (E_RNA) where: Base-Base interactions energy: -276.277 where: short stacking energy: -104.983 Base-Backbone interact. energy: -0.495 local terms energy: -119.169562 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 11.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -398.682595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.246637 (E_RNA) where: Base-Base interactions energy: -288.089 where: short stacking energy: -103.014 Base-Backbone interact. energy: 1.265 local terms energy: -117.722005 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -418.093894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.093894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.576476 (E_RNA) where: Base-Base interactions energy: -309.511 where: short stacking energy: -117.417 Base-Backbone interact. energy: -0.023 local terms energy: -119.183876 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -31.567 Dist. restrs. and SS energy: 9.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -384.042536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.042536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.582996 (E_RNA) where: Base-Base interactions energy: -279.962 where: short stacking energy: -102.787 Base-Backbone interact. energy: -0.300 local terms energy: -111.536663 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -23.751 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -360.831962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.831962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.912007 (E_RNA) where: Base-Base interactions energy: -249.448 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.216 local terms energy: -130.315218 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 18.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -341.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.977055 (E_RNA) where: Base-Base interactions energy: -247.700 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.029 local terms energy: -101.988478 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -22.518 Dist. restrs. and SS energy: 7.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -396.786206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.786206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.092281 (E_RNA) where: Base-Base interactions energy: -287.370 where: short stacking energy: -112.334 Base-Backbone interact. energy: 0.865 local terms energy: -117.587731 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 7.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -280.382268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.382268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.261491 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -83.726 Base-Backbone interact. energy: 1.605 local terms energy: -101.189237 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.272 Dist. restrs. and SS energy: 18.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -395.541687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.541687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.581949 (E_RNA) where: Base-Base interactions energy: -287.074 where: short stacking energy: -124.223 Base-Backbone interact. energy: -0.121 local terms energy: -125.386925 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 17.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -321.623644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.623644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997214 (E_RNA) where: Base-Base interactions energy: -241.676 where: short stacking energy: -85.712 Base-Backbone interact. energy: 1.796 local terms energy: -89.117645 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 7.374 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -401.666477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.666477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.440978 (E_RNA) where: Base-Base interactions energy: -294.764 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.555 local terms energy: -119.122356 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -22.718 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -448.834342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.834342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.335872 (E_RNA) where: Base-Base interactions energy: -317.553 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.018 local terms energy: -139.764151 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -410.992464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.992464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.842611 (E_RNA) where: Base-Base interactions energy: -293.804 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.344 local terms energy: -122.694510 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -22.337 Dist. restrs. and SS energy: 5.850 (S_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: 5 Temperature: 1.050000 Total energy: -393.515682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.515682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.058642 (E_RNA) where: Base-Base interactions energy: -284.220 where: short stacking energy: -102.057 Base-Backbone interact. energy: -0.089 local terms energy: -114.749622 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -24.102 Dist. restrs. and SS energy: 5.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -382.679540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.679540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.458455 (E_RNA) where: Base-Base interactions energy: -287.676 where: short stacking energy: -101.971 Base-Backbone interact. energy: -0.464 local terms energy: -117.317994 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 22.779 (S_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: -416.270835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.270835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.546517 (E_RNA) where: Base-Base interactions energy: -309.875 where: short stacking energy: -105.328 Base-Backbone interact. energy: -1.032 local terms energy: -114.639352 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -29.531 Dist. restrs. and SS energy: 9.276 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -343.444263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.444263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.136421 (E_RNA) where: Base-Base interactions energy: -244.836 where: short stacking energy: -94.505 Base-Backbone interact. energy: 1.561 local terms energy: -114.861568 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 14.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -424.337837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.337837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.925101 (E_RNA) where: Base-Base interactions energy: -311.246 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.033 local terms energy: -124.673852 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -413.754992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.754992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.759206 (E_RNA) where: Base-Base interactions energy: -304.109 where: short stacking energy: -118.688 Base-Backbone interact. energy: -0.261 local terms energy: -118.389316 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 9.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -323.811004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.811004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.841010 (E_RNA) where: Base-Base interactions energy: -234.374 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.699 local terms energy: -103.767149 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -21.920 Dist. restrs. and SS energy: 15.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -469.531385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.531385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.415222 (E_RNA) where: Base-Base interactions energy: -331.934 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.009 local terms energy: -148.471827 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 10.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -406.012256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.012256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988046 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -110.905 Base-Backbone interact. energy: -0.740 local terms energy: -125.821845 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -22.750 Dist. restrs. and SS energy: 11.976 (S_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: -415.808407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.808407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.780625 (E_RNA) where: Base-Base interactions energy: -317.034 where: short stacking energy: -116.941 Base-Backbone interact. energy: 1.825 local terms energy: -104.632702 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -400.747121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.747121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.235268 (E_RNA) where: Base-Base interactions energy: -286.213 where: short stacking energy: -101.651 Base-Backbone interact. energy: -0.330 local terms energy: -121.691731 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 7.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -462.781355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.781355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.903764 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -128.409 Base-Backbone interact. energy: -0.084 local terms energy: -116.287332 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -401.425396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.425396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.082345 (E_RNA) where: Base-Base interactions energy: -300.219 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.721 local terms energy: -116.142321 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 15.657 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -482.099390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.099390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.411984 (E_RNA) where: Base-Base interactions energy: -353.651 where: short stacking energy: -135.544 Base-Backbone interact. energy: -0.652 local terms energy: -131.109461 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -349.721614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.721614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.363136 (E_RNA) where: Base-Base interactions energy: -258.638 where: short stacking energy: -89.603 Base-Backbone interact. energy: -0.005 local terms energy: -106.386529 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 14.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -466.609542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.609542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.113925 (E_RNA) where: Base-Base interactions energy: -339.204 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.015 local terms energy: -128.895704 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -370.201021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.201021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.933390 (E_RNA) where: Base-Base interactions energy: -275.416 where: short stacking energy: -108.202 Base-Backbone interact. energy: 2.686 local terms energy: -107.204218 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 9.732 (S_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: -463.764803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.764803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614088 (E_RNA) where: Base-Base interactions energy: -335.542 where: short stacking energy: -126.193 Base-Backbone interact. energy: -0.200 local terms energy: -144.872264 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.547 Dist. restrs. and SS energy: 16.849 (S_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: 7 Temperature: 0.950000 Total energy: -444.454122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.853311 (E_RNA) where: Base-Base interactions energy: -324.702 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.934 local terms energy: -124.216982 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -32.713 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -405.651184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.651184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.655306 (E_RNA) where: Base-Base interactions energy: -298.055 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.555 local terms energy: -118.139645 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -489.913280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.913280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777408 (E_RNA) where: Base-Base interactions energy: -354.357 where: short stacking energy: -131.186 Base-Backbone interact. energy: -0.008 local terms energy: -137.412827 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -416.038487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.038487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.059062 (E_RNA) where: Base-Base interactions energy: -304.719 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.140 local terms energy: -121.200030 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 10.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -508.075838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.075838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.756634 (E_RNA) where: Base-Base interactions energy: -371.657 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.130 local terms energy: -140.969589 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -380.353537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.353537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.236993 (E_RNA) where: Base-Base interactions energy: -280.432 where: short stacking energy: -123.662 Base-Backbone interact. energy: -0.566 local terms energy: -124.598352 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 23.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -492.362186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.781403 (E_RNA) where: Base-Base interactions energy: -358.476 where: short stacking energy: -129.803 Base-Backbone interact. energy: -0.044 local terms energy: -135.260736 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -347.789545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.789545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860740 (E_RNA) where: Base-Base interactions energy: -241.426 where: short stacking energy: -89.815 Base-Backbone interact. energy: -0.217 local terms energy: -118.179397 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 11.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -375.946341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.946341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.225110 (E_RNA) where: Base-Base interactions energy: -267.736 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.018 local terms energy: -118.470584 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -34.032 Dist. restrs. and SS energy: 10.279 (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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -485.681907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.681907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.556879 (E_RNA) where: Base-Base interactions energy: -356.973 where: short stacking energy: -143.540 Base-Backbone interact. energy: -0.009 local terms energy: -139.574391 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 10.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -452.256998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.256998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.592467 (E_RNA) where: Base-Base interactions energy: -328.506 where: short stacking energy: -124.358 Base-Backbone interact. energy: -1.215 local terms energy: -128.237210 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -487.337786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.337786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.569074 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -131.191 Base-Backbone interact. energy: -0.126 local terms energy: -145.239077 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -401.150184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.150184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595238 (E_RNA) where: Base-Base interactions energy: -290.988 where: short stacking energy: -107.041 Base-Backbone interact. energy: -0.386 local terms energy: -121.781739 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 11.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -509.335180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.335180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798945 (E_RNA) where: Base-Base interactions energy: -367.807 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.016 local terms energy: -143.975377 where: bonds (distance) C4'-P energy: -23.346 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -406.445061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.445061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.884599 (E_RNA) where: Base-Base interactions energy: -288.863 where: short stacking energy: -113.015 Base-Backbone interact. energy: 0.187 local terms energy: -129.209106 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 11.440 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -496.479577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.479577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.002745 (E_RNA) where: Base-Base interactions energy: -358.635 where: short stacking energy: -137.523 Base-Backbone interact. energy: -0.347 local terms energy: -141.019960 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -347.155325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.323604 (E_RNA) where: Base-Base interactions energy: -280.506 where: short stacking energy: -106.532 Base-Backbone interact. energy: 5.245 local terms energy: -91.062930 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -26.937 Dist. restrs. and SS energy: 19.168 (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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -396.744527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.744527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.477902 (E_RNA) where: Base-Base interactions energy: -297.797 where: short stacking energy: -124.561 Base-Backbone interact. energy: -0.444 local terms energy: -109.236582 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 10.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -406.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.565494 (E_RNA) where: Base-Base interactions energy: -313.140 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.247 local terms energy: -102.122688 where: bonds (distance) C4'-P energy: -8.185 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -32.686 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -491.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.624083 (E_RNA) where: Base-Base interactions energy: -360.549 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.001 local terms energy: -140.074527 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 9.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -500.144389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.144389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.417116 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -141.218 Base-Backbone interact. energy: -0.120 local terms energy: -127.398569 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 3.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -461.862675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.862675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.095084 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -128.858 Base-Backbone interact. energy: 0.514 local terms energy: -124.930005 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -539.962347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.962347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.037305 (E_RNA) where: Base-Base interactions energy: -390.516 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.026 local terms energy: -150.495112 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -410.184451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.184451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.168984 (E_RNA) where: Base-Base interactions energy: -293.165 where: short stacking energy: -119.456 Base-Backbone interact. energy: 0.463 local terms energy: -131.466231 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 13.985 (S_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: 9 Temperature: 1.150000 Total energy: -537.198067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.198067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985549 (E_RNA) where: Base-Base interactions energy: -395.073 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.204 local terms energy: -142.707678 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.338 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -422.159650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.159650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.568544 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -111.878 Base-Backbone interact. energy: 0.217 local terms energy: -133.802090 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -30.124 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -418.902407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.902407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.161770 (E_RNA) where: Base-Base interactions energy: -308.949 where: short stacking energy: -112.566 Base-Backbone interact. energy: 0.522 local terms energy: -117.735350 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -355.839220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.839220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.338131 (E_RNA) where: Base-Base interactions energy: -267.436 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.750 local terms energy: -112.151936 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 24.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -468.333807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.333807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.388634 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -128.377 Base-Backbone interact. energy: 2.225 local terms energy: -126.582441 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -517.394493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.145999 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -139.384 Base-Backbone interact. energy: -0.003 local terms energy: -149.925208 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -515.390181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.390181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.032617 (E_RNA) where: Base-Base interactions energy: -368.278 where: short stacking energy: -146.400 Base-Backbone interact. energy: -0.005 local terms energy: -156.750271 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 9.642 (S_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: 10 Temperature: 1.000000 Total energy: -536.763632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.763632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.473952 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -148.201 Base-Backbone interact. energy: -0.021 local terms energy: -147.239534 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -470.794625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.794625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.728809 (E_RNA) where: Base-Base interactions energy: -343.126 where: short stacking energy: -121.039 Base-Backbone interact. energy: -0.310 local terms energy: -132.842340 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -549.071851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.071851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.436027 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -155.541 Base-Backbone interact. energy: 0.919 local terms energy: -143.203541 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -409.548148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.548148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.302020 (E_RNA) where: Base-Base interactions energy: -292.127 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.825 local terms energy: -123.349907 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -29.697 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -439.300471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.300471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.881576 (E_RNA) where: Base-Base interactions energy: -309.747 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.402 local terms energy: -134.732317 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -397.573269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.097028 (E_RNA) where: Base-Base interactions energy: -297.199 where: short stacking energy: -122.050 Base-Backbone interact. energy: 1.330 local terms energy: -111.228628 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 9.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -520.362847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.362847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.114838 (E_RNA) where: Base-Base interactions energy: -382.554 where: short stacking energy: -143.086 Base-Backbone interact. energy: 1.472 local terms energy: -140.032817 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -375.197479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.197479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.620883 (E_RNA) where: Base-Base interactions energy: -283.327 where: short stacking energy: -112.294 Base-Backbone interact. energy: 0.888 local terms energy: -112.181979 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -520.148594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.148594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.942956 (E_RNA) where: Base-Base interactions energy: -375.006 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.002 local terms energy: -152.934608 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -545.702952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.702952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.865258 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -149.027 Base-Backbone interact. energy: -0.069 local terms energy: -151.649654 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.072 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -507.269856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.269856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.411727 (E_RNA) where: Base-Base interactions energy: -366.298 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.006 local terms energy: -147.107856 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 6.142 (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: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -554.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723863 (E_RNA) where: Base-Base interactions energy: -411.755 where: short stacking energy: -158.139 Base-Backbone interact. energy: -0.005 local terms energy: -142.963836 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -465.137183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466681 (E_RNA) where: Base-Base interactions energy: -336.134 where: short stacking energy: -122.102 Base-Backbone interact. energy: -1.371 local terms energy: -134.989457 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -433.679383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.679383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.583358 (E_RNA) where: Base-Base interactions energy: -329.930 where: short stacking energy: -123.528 Base-Backbone interact. energy: -0.119 local terms energy: -112.534502 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 8.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -418.306004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.306004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.445667 (E_RNA) where: Base-Base interactions energy: -313.958 where: short stacking energy: -117.963 Base-Backbone interact. energy: -0.033 local terms energy: -109.455627 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -525.946026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.946026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.577207 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -149.126 Base-Backbone interact. energy: -0.004 local terms energy: -142.698644 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -389.629481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.194697 (E_RNA) where: Base-Base interactions energy: -275.490 where: short stacking energy: -102.319 Base-Backbone interact. energy: -0.112 local terms energy: -121.592766 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -389.563428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.563428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.610643 (E_RNA) where: Base-Base interactions energy: -289.590 where: short stacking energy: -105.617 Base-Backbone interact. energy: -0.444 local terms energy: -113.575949 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -35.186 Dist. restrs. and SS energy: 14.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -570.271206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.271206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.759527 (E_RNA) where: Base-Base interactions energy: -408.679 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.027 local terms energy: -164.030652 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -520.056671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.056671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.318069 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -143.950 Base-Backbone interact. energy: 0.343 local terms energy: -143.339023 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 4.261 (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: 12 Temperature: 1.000000 Total energy: -572.708763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.708763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.871829 (E_RNA) where: Base-Base interactions energy: -421.521 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.001 local terms energy: -151.349600 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.318 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -524.154292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.154292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998703 (E_RNA) where: Base-Base interactions energy: -371.185 where: short stacking energy: -141.296 Base-Backbone interact. energy: -0.582 local terms energy: -156.148427 where: bonds (distance) C4'-P energy: -29.774 bonds (distance) P-C4' energy: -33.103 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -44.203 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -440.612744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.612744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.846697 (E_RNA) where: Base-Base interactions energy: -317.759 where: short stacking energy: -132.505 Base-Backbone interact. energy: -0.342 local terms energy: -129.746322 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -468.678921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.678921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947004 (E_RNA) where: Base-Base interactions energy: -335.717 where: short stacking energy: -126.351 Base-Backbone interact. energy: -0.336 local terms energy: -139.893809 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 7.268 (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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -545.387097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.387097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.458415 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.001 local terms energy: -144.377040 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -443.889159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.889159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.422166 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -123.806 Base-Backbone interact. energy: -1.009 local terms energy: -110.906876 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 5.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -415.021827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.021827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.427240 (E_RNA) where: Base-Base interactions energy: -307.347 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.675 local terms energy: -122.405599 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 15.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -382.245886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910866 (E_RNA) where: Base-Base interactions energy: -276.254 where: short stacking energy: -88.804 Base-Backbone interact. energy: 0.462 local terms energy: -111.118036 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -583.565418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.565418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.673452 (E_RNA) where: Base-Base interactions energy: -424.876 where: short stacking energy: -161.031 Base-Backbone interact. energy: -0.022 local terms energy: -158.898313 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -582.646371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.646371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.814221 (E_RNA) where: Base-Base interactions energy: -421.215 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.002 local terms energy: -161.597744 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -50.254 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: 13 Temperature: 1.000000 Total energy: -511.785350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.785350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.862114 (E_RNA) where: Base-Base interactions energy: -367.321 where: short stacking energy: -147.819 Base-Backbone interact. energy: 1.448 local terms energy: -154.423998 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -527.109986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.109986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.334972 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -144.666 Base-Backbone interact. energy: 0.375 local terms energy: -141.082090 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -42.578 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: 8 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -482.057733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.057733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.266367 (E_RNA) where: Base-Base interactions energy: -354.053 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.113 local terms energy: -131.099955 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -544.577546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.577546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917708 (E_RNA) where: Base-Base interactions energy: -398.487 where: short stacking energy: -150.401 Base-Backbone interact. energy: 0.956 local terms energy: -149.274210 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.080 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -483.505216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.505216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.011723 (E_RNA) where: Base-Base interactions energy: -339.954 where: short stacking energy: -126.873 Base-Backbone interact. energy: -0.382 local terms energy: -147.201543 where: bonds (distance) C4'-P energy: -27.090 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 3.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -448.243982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.243982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.157451 (E_RNA) where: Base-Base interactions energy: -318.818 where: short stacking energy: -115.179 Base-Backbone interact. energy: -1.111 local terms energy: -135.228081 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 6.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -388.739089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.739089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.404731 (E_RNA) where: Base-Base interactions energy: -284.801 where: short stacking energy: -116.230 Base-Backbone interact. energy: 0.205 local terms energy: -122.809035 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -32.598 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -375.937301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.937301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563572 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.909 local terms energy: -110.047154 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 9.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -592.633964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.633964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791840 (E_RNA) where: Base-Base interactions energy: -423.767 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.002 local terms energy: -169.656792 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -578.975352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.975352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.037718 (E_RNA) where: Base-Base interactions energy: -422.009 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.001 local terms energy: -157.027429 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -573.329090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735511 (E_RNA) where: Base-Base interactions energy: -415.421 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.400854 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.406 (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: 14 Temperature: 1.050000 Total energy: -527.049690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.309047 (E_RNA) where: Base-Base interactions energy: -387.827 where: short stacking energy: -147.453 Base-Backbone interact. energy: -0.003 local terms energy: -141.479417 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -553.101027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.101027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.336589 (E_RNA) where: Base-Base interactions energy: -403.345 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.002 local terms energy: -152.526891 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -481.021080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.021080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.441144 (E_RNA) where: Base-Base interactions energy: -349.779 where: short stacking energy: -137.526 Base-Backbone interact. energy: -0.196 local terms energy: -136.465597 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.119 Dist. restrs. and SS energy: 5.420 (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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -482.195541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.195541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.969302 (E_RNA) where: Base-Base interactions energy: -350.842 where: short stacking energy: -130.787 Base-Backbone interact. energy: -0.489 local terms energy: -135.638467 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 4.774 (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: 14 Temperature: 1.250000 Total energy: -458.821754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.821754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.462502 (E_RNA) where: Base-Base interactions energy: -339.160 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.765 local terms energy: -120.537048 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -35.250 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -401.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.571202 (E_RNA) where: Base-Base interactions energy: -291.561 where: short stacking energy: -123.763 Base-Backbone interact. energy: -1.098 local terms energy: -116.912385 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -396.967369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.555574 (E_RNA) where: Base-Base interactions energy: -283.617 where: short stacking energy: -106.797 Base-Backbone interact. energy: 0.371 local terms energy: -135.310104 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 21.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -595.544265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.544265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.714777 (E_RNA) where: Base-Base interactions energy: -427.727 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.001 local terms energy: -167.986332 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -29.544 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -589.236786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.236786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.415936 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.314 local terms energy: -162.587693 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -582.103727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.103727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.393845 (E_RNA) where: Base-Base interactions energy: -421.806 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.000 local terms energy: -160.587372 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.645 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: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -566.569902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.569902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722805 (E_RNA) where: Base-Base interactions energy: -410.454 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.002 local terms energy: -156.334723 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -506.995495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.995495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.233838 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -152.150 Base-Backbone interact. energy: 0.925 local terms energy: -136.024784 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 4.238 (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: 15 Temperature: 1.150000 Total energy: -467.501070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.501070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.765913 (E_RNA) where: Base-Base interactions energy: -344.401 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.423 local terms energy: -131.942434 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -36.750 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -483.843838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.843838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.978098 (E_RNA) where: Base-Base interactions energy: -349.233 where: short stacking energy: -129.048 Base-Backbone interact. energy: -0.567 local terms energy: -137.177993 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 3.134 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -443.385509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.385509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.336834 (E_RNA) where: Base-Base interactions energy: -318.524 where: short stacking energy: -124.642 Base-Backbone interact. energy: -0.323 local terms energy: -130.489645 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -455.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.541017 (E_RNA) where: Base-Base interactions energy: -333.321 where: short stacking energy: -128.745 Base-Backbone interact. energy: -0.282 local terms energy: -126.938147 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -15.357 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -393.396670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.396670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.867629 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.480 local terms energy: -122.541458 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -32.882 Dist. restrs. and SS energy: 13.471 (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: 16 Temperature: 0.900000 Total energy: -588.615598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.615598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.805818 (E_RNA) where: Base-Base interactions energy: -427.812 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.001 local terms energy: -160.993288 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -50.217 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: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -590.346102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.346102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.672576 (E_RNA) where: Base-Base interactions energy: -419.688 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.005 local terms energy: -170.979114 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -567.277411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.277411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.574580 (E_RNA) where: Base-Base interactions energy: -412.154 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.002 local terms energy: -155.418550 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -35.722 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -51.171 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -571.819995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.874039 (E_RNA) where: Base-Base interactions energy: -418.255 where: short stacking energy: -163.387 Base-Backbone interact. energy: -0.009 local terms energy: -156.417664 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -517.113834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.113834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156569 (E_RNA) where: Base-Base interactions energy: -373.256 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.007 local terms energy: -147.981311 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -476.381368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.381368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.712880 (E_RNA) where: Base-Base interactions energy: -352.485 where: short stacking energy: -131.688 Base-Backbone interact. energy: -0.238 local terms energy: -129.990099 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 6.332 (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: 16 Temperature: 1.200000 Total energy: -482.551511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.551511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.354105 (E_RNA) where: Base-Base interactions energy: -344.808 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.118 local terms energy: -145.428328 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -453.272963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.272963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.045040 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.170 local terms energy: -115.303515 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -21.177 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -35.751 Dist. restrs. and SS energy: 4.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -461.383424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.383424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.076855 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.909 local terms energy: -132.694959 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -36.807 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -385.761494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.761494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.647072 (E_RNA) where: Base-Base interactions energy: -280.489 where: short stacking energy: -112.196 Base-Backbone interact. energy: -0.415 local terms energy: -122.743036 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 17.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -591.492915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.492915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.924555 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -163.360 Base-Backbone interact. energy: -0.163 local terms energy: -164.006598 where: bonds (distance) C4'-P energy: -31.532 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.700 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -596.686901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.789398 (E_RNA) where: Base-Base interactions energy: -428.515 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.024 local terms energy: -168.250456 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -26.592 tors. eta vs tors. theta energy: -50.193 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -582.838747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.838747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.415626 (E_RNA) where: Base-Base interactions energy: -418.123 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.000 local terms energy: -165.292353 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -51.852 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -564.534226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.785274 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.044 local terms energy: -160.917641 where: bonds (distance) C4'-P energy: -34.370 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -526.933349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.933349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.487692 (E_RNA) where: Base-Base interactions energy: -383.868 where: short stacking energy: -145.805 Base-Backbone interact. energy: -0.003 local terms energy: -146.617016 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 3.554 (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: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -492.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.371582 (E_RNA) where: Base-Base interactions energy: -354.895 where: short stacking energy: -134.412 Base-Backbone interact. energy: 2.655 local terms energy: -145.131388 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -476.842350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.842350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.606396 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -133.713 Base-Backbone interact. energy: -0.048 local terms energy: -134.925250 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 7.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -453.775580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.775580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.896224 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -127.308 Base-Backbone interact. energy: -0.890 local terms energy: -129.931434 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.626 Dist. restrs. and SS energy: 8.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -432.265793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.265793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.375258 (E_RNA) where: Base-Base interactions energy: -324.801 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.151 local terms energy: -111.423181 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -410.210627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.210627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.338264 (E_RNA) where: Base-Base interactions energy: -299.119 where: short stacking energy: -110.795 Base-Backbone interact. energy: -0.105 local terms energy: -129.113303 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 18.128 (S_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: 18 Temperature: 0.900000 Total energy: -594.693044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.693044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.945863 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.533 local terms energy: -160.777269 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -593.285279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.285279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.375796 (E_RNA) where: Base-Base interactions energy: -424.842 where: short stacking energy: -163.648 Base-Backbone interact. energy: -0.002 local terms energy: -168.531754 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -51.851 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: 18 Temperature: 1.000000 Total energy: -575.542780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.786903 (E_RNA) where: Base-Base interactions energy: -415.415 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.005 local terms energy: -161.703480 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -585.390902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.390902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.502724 (E_RNA) where: Base-Base interactions energy: -432.228 where: short stacking energy: -165.430 Base-Backbone interact. energy: -0.156 local terms energy: -153.118165 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -48.355 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: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -527.086616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.086616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.837413 (E_RNA) where: Base-Base interactions energy: -387.647 where: short stacking energy: -141.453 Base-Backbone interact. energy: 0.325 local terms energy: -140.515162 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -42.386 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: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -500.822457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.822457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.603645 (E_RNA) where: Base-Base interactions energy: -366.689 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.230 local terms energy: -136.684900 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 2.781 (S_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: 18 Temperature: 1.200000 Total energy: -495.531060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.531060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.463331 (E_RNA) where: Base-Base interactions energy: -369.124 where: short stacking energy: -135.098 Base-Backbone interact. energy: -0.104 local terms energy: -128.270375 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -458.891801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.891801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.492099 (E_RNA) where: Base-Base interactions energy: -328.979 where: short stacking energy: -124.979 Base-Backbone interact. energy: -0.159 local terms energy: -135.354048 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 5.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -382.557459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.557459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.416964 (E_RNA) where: Base-Base interactions energy: -288.934 where: short stacking energy: -105.159 Base-Backbone interact. energy: 0.749 local terms energy: -111.231621 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -30.363 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -444.394026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.394026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.109560 (E_RNA) where: Base-Base interactions energy: -331.254 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.150 local terms energy: -116.706160 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -601.872244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.872244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.147510 (E_RNA) where: Base-Base interactions energy: -428.461 where: short stacking energy: -163.586 Base-Backbone interact. energy: -0.002 local terms energy: -173.684101 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -52.668 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -589.685315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.685315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.918225 (E_RNA) where: Base-Base interactions energy: -426.334 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.000 local terms energy: -163.584082 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -51.179 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: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -582.682622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.682622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.834825 (E_RNA) where: Base-Base interactions energy: -417.483 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.157 local terms energy: -165.683293 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -570.487464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.487464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.004760 (E_RNA) where: Base-Base interactions energy: -413.293 where: short stacking energy: -154.470 Base-Backbone interact. energy: -0.168 local terms energy: -157.544131 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -520.877752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.188087 (E_RNA) where: Base-Base interactions energy: -374.164 where: short stacking energy: -144.368 Base-Backbone interact. energy: -0.474 local terms energy: -148.549139 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.316 Dist. restrs. and SS energy: 2.310 (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: 1 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -518.631776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.631776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.229847 (E_RNA) where: Base-Base interactions energy: -380.926 where: short stacking energy: -137.631 Base-Backbone interact. energy: -0.067 local terms energy: -138.237031 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -42.161 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: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -499.797282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.797282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.931625 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.215 local terms energy: -122.145831 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 8.134 (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: 19 Temperature: 1.250000 Total energy: -470.193490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.193490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.477786 (E_RNA) where: Base-Base interactions energy: -341.798 where: short stacking energy: -128.445 Base-Backbone interact. energy: 0.910 local terms energy: -137.589150 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -406.995916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.995916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.579354 (E_RNA) where: Base-Base interactions energy: -295.468 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.161 local terms energy: -130.950487 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -31.092 Dist. restrs. and SS energy: 19.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -426.482189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.482189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.138171 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.080 local terms energy: -111.449901 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -595.374121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.540927 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.015 local terms energy: -169.449667 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -586.307318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.307318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.607582 (E_RNA) where: Base-Base interactions energy: -427.256 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.002 local terms energy: -159.350044 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -49.733 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: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -571.308644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.704616 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -157.712 Base-Backbone interact. energy: 0.173 local terms energy: -158.508352 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -567.495211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.495211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.538393 (E_RNA) where: Base-Base interactions energy: -417.213 where: short stacking energy: -155.255 Base-Backbone interact. energy: -0.000 local terms energy: -150.324425 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -49.456 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: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -512.349165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.349165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.270650 (E_RNA) where: Base-Base interactions energy: -374.338 where: short stacking energy: -138.341 Base-Backbone interact. energy: -0.218 local terms energy: -140.714280 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -41.084 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -569.154916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.154916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.654993 (E_RNA) where: Base-Base interactions energy: -409.866 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.002 local terms energy: -159.787221 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -483.415119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.240578 (E_RNA) where: Base-Base interactions energy: -355.867 where: short stacking energy: -134.494 Base-Backbone interact. energy: -0.754 local terms energy: -129.299267 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -516.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.530386 (E_RNA) where: Base-Base interactions energy: -390.436 where: short stacking energy: -143.291 Base-Backbone interact. energy: -0.004 local terms energy: -126.090959 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -45.924 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -475.384790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.384790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.034775 (E_RNA) where: Base-Base interactions energy: -341.873 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.071 local terms energy: -140.090087 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -384.019540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.238458 (E_RNA) where: Base-Base interactions energy: -291.505 where: short stacking energy: -116.624 Base-Backbone interact. energy: -0.461 local terms energy: -114.730499 where: bonds (distance) C4'-P energy: -20.121 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 22.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -596.811600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.011704 (E_RNA) where: Base-Base interactions energy: -435.598 where: short stacking energy: -169.616 Base-Backbone interact. energy: -0.002 local terms energy: -162.093173 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -577.677871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.677871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.199312 (E_RNA) where: Base-Base interactions energy: -413.052 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.247 local terms energy: -165.681071 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -586.211886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.466534 (E_RNA) where: Base-Base interactions energy: -424.723 where: short stacking energy: -161.648 Base-Backbone interact. energy: -0.003 local terms energy: -161.740085 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -568.354296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.354296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.520661 (E_RNA) where: Base-Base interactions energy: -419.202 where: short stacking energy: -156.641 Base-Backbone interact. energy: -0.002 local terms energy: -149.316455 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -528.600323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.600323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.982903 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.193 local terms energy: -141.386604 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -562.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.387034 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -157.840 Base-Backbone interact. energy: -0.001 local terms energy: -158.486814 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.201 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -476.026002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.026002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.292767 (E_RNA) where: Base-Base interactions energy: -344.839 where: short stacking energy: -119.562 Base-Backbone interact. energy: 0.045 local terms energy: -134.428134 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -484.928192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.928192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.408912 (E_RNA) where: Base-Base interactions energy: -351.943 where: short stacking energy: -134.314 Base-Backbone interact. energy: -0.058 local terms energy: -134.407549 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -510.335666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.335666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.152546 (E_RNA) where: Base-Base interactions energy: -384.031 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.018 local terms energy: -127.103675 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -48.662 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: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -385.698228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.698228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.497443 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.660 local terms energy: -118.540729 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 15.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -595.027448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.280580 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -167.969 Base-Backbone interact. energy: -0.001 local terms energy: -161.651719 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -575.260739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.260739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385911 (E_RNA) where: Base-Base interactions energy: -424.392 where: short stacking energy: -162.803 Base-Backbone interact. energy: 0.570 local terms energy: -153.860767 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -590.507237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.507237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.874822 (E_RNA) where: Base-Base interactions energy: -425.511 where: short stacking energy: -163.156 Base-Backbone interact. energy: -0.000 local terms energy: -165.363611 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -51.402 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -581.359900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.799147 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.000 local terms energy: -169.410455 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -49.582 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -569.161046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.161046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.305933 (E_RNA) where: Base-Base interactions energy: -413.941 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.000 local terms energy: -155.364866 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -48.538 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: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -504.177201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.177201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.136904 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -136.173 Base-Backbone interact. energy: -0.237 local terms energy: -133.957654 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 6.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -466.248708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.248708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.228261 (E_RNA) where: Base-Base interactions energy: -342.122 where: short stacking energy: -131.907 Base-Backbone interact. energy: 0.863 local terms energy: -128.968995 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -488.366714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.366714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992239 (E_RNA) where: Base-Base interactions energy: -365.968 where: short stacking energy: -137.602 Base-Backbone interact. energy: -0.280 local terms energy: -123.744139 where: bonds (distance) C4'-P energy: -13.981 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -44.522 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -518.082585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.082585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.991493 (E_RNA) where: Base-Base interactions energy: -380.098 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.015 local terms energy: -138.878119 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -44.368 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -366.968608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.968608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.460577 (E_RNA) where: Base-Base interactions energy: -274.118 where: short stacking energy: -99.353 Base-Backbone interact. energy: -0.987 local terms energy: -107.784678 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -6.600 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 15.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -594.062280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.062280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.269032 (E_RNA) where: Base-Base interactions energy: -423.588 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -170.680361 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -49.901 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: 23 Temperature: 0.950000 Total energy: -587.696259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.696259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434154 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -159.936 Base-Backbone interact. energy: -0.000 local terms energy: -166.363323 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -49.679 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -583.127386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.127386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322179 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -161.267 Base-Backbone interact. energy: -0.009 local terms energy: -162.190477 where: bonds (distance) C4'-P energy: -27.827 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -50.454 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -570.972817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.972817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.378454 (E_RNA) where: Base-Base interactions energy: -415.096 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.000 local terms energy: -156.281969 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -49.521 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -575.237087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.800254 (E_RNA) where: Base-Base interactions energy: -413.668 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.004 local terms energy: -162.128401 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -492.544994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.373580 (E_RNA) where: Base-Base interactions energy: -361.721 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.461 local terms energy: -131.191613 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -40.802 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -476.606001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.606001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.099580 (E_RNA) where: Base-Base interactions energy: -344.426 where: short stacking energy: -122.662 Base-Backbone interact. energy: -1.281 local terms energy: -137.392277 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -548.362966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.362966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791796 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.013 local terms energy: -150.276784 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.014 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: 9, replica: 8 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -471.461423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.461423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.181707 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -122.656 Base-Backbone interact. energy: -0.094 local terms energy: -118.916601 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -389.943448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263632 (E_RNA) where: Base-Base interactions energy: -293.842 where: short stacking energy: -108.092 Base-Backbone interact. energy: -1.045 local terms energy: -112.376292 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 17.320 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -596.061609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.061609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.126945 (E_RNA) where: Base-Base interactions energy: -429.957 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.280 local terms energy: -165.889884 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.009 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -583.425862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.425862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963246 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.001 local terms energy: -172.903566 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -35.470 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -572.074817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.074817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366594 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -157.518 Base-Backbone interact. energy: -0.002 local terms energy: -156.077703 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -570.543931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.543931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.689249 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -151.983 Base-Backbone interact. energy: -0.123 local terms energy: -159.478432 where: bonds (distance) C4'-P energy: -25.656 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -561.684504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755178 (E_RNA) where: Base-Base interactions energy: -407.953 where: short stacking energy: -155.539 Base-Backbone interact. energy: -0.005 local terms energy: -153.797163 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -50.493 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -493.901457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.901457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.373201 (E_RNA) where: Base-Base interactions energy: -357.625 where: short stacking energy: -134.398 Base-Backbone interact. energy: -0.313 local terms energy: -138.434688 where: bonds (distance) C4'-P energy: -29.020 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -41.412 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -550.160819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.160819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.407191 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -152.722 Base-Backbone interact. energy: 0.022 local terms energy: -146.430616 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.660 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: 24 Temperature: 1.250000 Total energy: -498.736066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.736066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863662 (E_RNA) where: Base-Base interactions energy: -365.936 where: short stacking energy: -143.223 Base-Backbone interact. energy: -0.414 local terms energy: -134.513337 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 2.128 (S_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: -376.514832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.514832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.261155 (E_RNA) where: Base-Base interactions energy: -273.155 where: short stacking energy: -105.363 Base-Backbone interact. energy: 1.007 local terms energy: -119.113452 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 14.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -482.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.628174 (E_RNA) where: Base-Base interactions energy: -369.806 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.289 local terms energy: -116.910755 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -593.761917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.761917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.284705 (E_RNA) where: Base-Base interactions energy: -432.566 where: short stacking energy: -169.874 Base-Backbone interact. energy: -0.001 local terms energy: -161.717527 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -577.393783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.393783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632573 (E_RNA) where: Base-Base interactions energy: -410.552 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.290 local terms energy: -166.790516 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.445 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -578.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.803672 (E_RNA) where: Base-Base interactions energy: -421.478 where: short stacking energy: -163.232 Base-Backbone interact. energy: -0.001 local terms energy: -157.325012 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -589.651263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.651263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.790423 (E_RNA) where: Base-Base interactions energy: -425.462 where: short stacking energy: -162.514 Base-Backbone interact. energy: -0.001 local terms energy: -164.326737 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -36.734 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -50.364 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: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -564.700929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.953163 (E_RNA) where: Base-Base interactions energy: -414.960 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.001 local terms energy: -149.991597 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -555.951609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.951609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.245333 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.002 local terms energy: -147.951627 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.002 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: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -482.129929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.129929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.399299 (E_RNA) where: Base-Base interactions energy: -347.471 where: short stacking energy: -121.719 Base-Backbone interact. energy: 1.008 local terms energy: -139.935827 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 4.269 (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: 25 Temperature: 1.250000 Total energy: -538.218661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.218661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.453786 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.004 local terms energy: -144.897657 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -48.263 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: 7 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -383.961966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.961966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.054437 (E_RNA) where: Base-Base interactions energy: -279.767 where: short stacking energy: -108.308 Base-Backbone interact. energy: -0.183 local terms energy: -124.075455 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 19.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -472.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.060923 (E_RNA) where: Base-Base interactions energy: -367.535 where: short stacking energy: -133.681 Base-Backbone interact. energy: -0.195 local terms energy: -105.331432 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.508661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.508661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.101495 (E_RNA) where: Base-Base interactions energy: -426.874 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.001 local terms energy: -156.805479 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -575.316255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.316255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.634486 (E_RNA) where: Base-Base interactions energy: -419.596 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.001 local terms energy: -156.037256 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.942 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: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -584.765784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.765784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.156977 (E_RNA) where: Base-Base interactions energy: -431.767 where: short stacking energy: -166.146 Base-Backbone interact. energy: -0.002 local terms energy: -153.388399 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -567.683690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931438 (E_RNA) where: Base-Base interactions energy: -422.400 where: short stacking energy: -163.320 Base-Backbone interact. energy: -0.000 local terms energy: -145.530849 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -48.848 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -567.055359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.055359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.473819 (E_RNA) where: Base-Base interactions energy: -408.424 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.001 local terms energy: -159.049544 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -48.212 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -555.696671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.696671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888769 (E_RNA) where: Base-Base interactions energy: -408.122 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.003 local terms energy: -147.763888 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -48.159 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: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -556.622764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.080270 (E_RNA) where: Base-Base interactions energy: -400.606 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.468 local terms energy: -156.005752 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -50.510 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: 8, replica: 1 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -478.021952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.021952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.785713 (E_RNA) where: Base-Base interactions energy: -351.327 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.172 local terms energy: -132.285953 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -42.468 Dist. restrs. and SS energy: 5.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -512.191098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.191098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.414615 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.306 local terms energy: -144.624683 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -43.184 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -353.525751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.525751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.103559 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -115.560 Base-Backbone interact. energy: -0.622 local terms energy: -105.915287 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 21.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -582.238297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.238297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.588308 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.001 local terms energy: -168.274182 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.914 tors. eta vs tors. theta energy: -49.290 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: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -583.206390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.470085 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -158.920 Base-Backbone interact. energy: -0.001 local terms energy: -159.409175 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -582.699130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.699130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.964759 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -162.536 Base-Backbone interact. energy: -0.004 local terms energy: -163.026271 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -577.960936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.960936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.073425 (E_RNA) where: Base-Base interactions energy: -424.380 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.001 local terms energy: -153.692590 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -51.307 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: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -564.695993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.271283 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -155.335 Base-Backbone interact. energy: -0.001 local terms energy: -158.212836 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -567.475144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.475144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776583 (E_RNA) where: Base-Base interactions energy: -402.956 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.001 local terms energy: -164.819115 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -52.250 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: 27 Temperature: 1.200000 Total energy: -561.565117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354004 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.001 local terms energy: -147.991687 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -501.807335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.807335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.346663 (E_RNA) where: Base-Base interactions energy: -369.222 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.338 local terms energy: -133.722119 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -474.185269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.185269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.213240 (E_RNA) where: Base-Base interactions energy: -346.129 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.111 local terms energy: -128.973393 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -38.472 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: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -366.406162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.406162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.397677 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.871 local terms energy: -118.435095 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -29.643 Dist. restrs. and SS energy: 12.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -585.147917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.147917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.490094 (E_RNA) where: Base-Base interactions energy: -418.856 where: short stacking energy: -162.196 Base-Backbone interact. energy: -0.001 local terms energy: -167.034475 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -49.436 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -585.600374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.600374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.743556 (E_RNA) where: Base-Base interactions energy: -423.150 where: short stacking energy: -163.707 Base-Backbone interact. energy: -0.001 local terms energy: -162.859221 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -582.211179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.211179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.459675 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.002 local terms energy: -164.915121 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.833 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: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -562.828540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.828540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.990493 (E_RNA) where: Base-Base interactions energy: -413.773 where: short stacking energy: -154.027 Base-Backbone interact. energy: -0.000 local terms energy: -149.217239 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -48.699 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: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -562.670662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.894881 (E_RNA) where: Base-Base interactions energy: -411.884 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.158 local terms energy: -151.443760 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -542.862757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159597 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -150.086 Base-Backbone interact. energy: -0.043 local terms energy: -147.527592 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -550.569591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.569591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.054245 (E_RNA) where: Base-Base interactions energy: -394.472 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.000 local terms energy: -156.582294 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -52.823 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -483.039739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.039739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.530952 (E_RNA) where: Base-Base interactions energy: -345.845 where: short stacking energy: -127.379 Base-Backbone interact. energy: -0.519 local terms energy: -138.208541 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -473.140687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.140687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.509685 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -122.572 Base-Backbone interact. energy: -0.204 local terms energy: -135.829727 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -372.543653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.543653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.513918 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -106.874 Base-Backbone interact. energy: -0.297 local terms energy: -116.177342 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 18.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -582.924634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.924634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.995994 (E_RNA) where: Base-Base interactions energy: -428.434 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.001 local terms energy: -155.695630 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -586.236162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.236162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.388757 (E_RNA) where: Base-Base interactions energy: -419.080 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.000 local terms energy: -167.308650 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -578.739580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018371 (E_RNA) where: Base-Base interactions energy: -422.046 where: short stacking energy: -162.277 Base-Backbone interact. energy: -0.001 local terms energy: -157.465271 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -565.877706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931587 (E_RNA) where: Base-Base interactions energy: -406.862 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.008 local terms energy: -159.185650 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -566.849846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.849846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.185824 (E_RNA) where: Base-Base interactions energy: -416.022 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.001 local terms energy: -153.051586 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -553.963976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.963976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.147564 (E_RNA) where: Base-Base interactions energy: -411.044 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.013 local terms energy: -143.091426 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -50.667 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: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -544.709407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.709407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.230841 (E_RNA) where: Base-Base interactions energy: -403.199 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.290 local terms energy: -141.741195 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -506.722670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.722670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.130481 (E_RNA) where: Base-Base interactions energy: -381.017 where: short stacking energy: -141.438 Base-Backbone interact. energy: -0.193 local terms energy: -128.919750 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -467.539095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.539095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396681 (E_RNA) where: Base-Base interactions energy: -337.830 where: short stacking energy: -118.710 Base-Backbone interact. energy: 1.386 local terms energy: -139.097383 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -349.507464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.507464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534382 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.634 local terms energy: -110.185928 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 23.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -596.811415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.811415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.958052 (E_RNA) where: Base-Base interactions energy: -427.518 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -169.439133 where: bonds (distance) C4'-P energy: -33.107 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -573.054320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.054320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.271724 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.000 local terms energy: -164.721977 where: bonds (distance) C4'-P energy: -29.489 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -578.745580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.745580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024631 (E_RNA) where: Base-Base interactions energy: -425.261 where: short stacking energy: -164.878 Base-Backbone interact. energy: -0.003 local terms energy: -154.844901 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -51.940 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -574.116652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.116652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231307 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.022 local terms energy: -157.332058 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -565.060515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294861 (E_RNA) where: Base-Base interactions energy: -413.637 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.002 local terms energy: -151.655880 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -561.852609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.852609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352865 (E_RNA) where: Base-Base interactions energy: -410.390 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.003 local terms energy: -153.623717 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -51.681 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.664 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -546.720840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.030124 (E_RNA) where: Base-Base interactions energy: -402.986 where: short stacking energy: -155.212 Base-Backbone interact. energy: -0.000 local terms energy: -144.043199 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -47.831 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: 30 Temperature: 1.250000 Total energy: -503.028195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.028195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.454674 (E_RNA) where: Base-Base interactions energy: -373.858 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.141 local terms energy: -131.456088 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -449.637572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.637572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.962059 (E_RNA) where: Base-Base interactions energy: -332.101 where: short stacking energy: -126.140 Base-Backbone interact. energy: -0.499 local terms energy: -126.362030 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -41.077 Dist. restrs. and SS energy: 9.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -348.015044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.427886 (E_RNA) where: Base-Base interactions energy: -248.078 where: short stacking energy: -93.429 Base-Backbone interact. energy: 4.791 local terms energy: -124.141354 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 19.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -590.144020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.144020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.242995 (E_RNA) where: Base-Base interactions energy: -421.688 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.000 local terms energy: -168.554532 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -52.007 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: 31 Temperature: 0.950000 Total energy: -582.296084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.296084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.418849 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.001 local terms energy: -161.270773 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -572.513408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.563585 (E_RNA) where: Base-Base interactions energy: -421.495 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.002 local terms energy: -152.707598 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -573.502058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.502058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.867860 (E_RNA) where: Base-Base interactions energy: -414.183 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.001 local terms energy: -161.087944 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -566.258944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.258944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562493 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -159.169 Base-Backbone interact. energy: -0.003 local terms energy: -150.088936 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -47.801 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -555.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.866651 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.001 local terms energy: -146.601794 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -543.661359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.661359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.055005 (E_RNA) where: Base-Base interactions energy: -398.847 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.018 local terms energy: -145.391044 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -519.104930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.730521 (E_RNA) where: Base-Base interactions energy: -375.687 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.498 local terms energy: -143.545765 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -450.933069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.933069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.163708 (E_RNA) where: Base-Base interactions energy: -331.648 where: short stacking energy: -120.131 Base-Backbone interact. energy: -0.263 local terms energy: -122.252412 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 3.231 (S_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: 31 Temperature: 1.350000 Total energy: -337.250256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.250256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.184669 (E_RNA) where: Base-Base interactions energy: -248.495 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.719 local terms energy: -102.970157 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 14.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -596.527240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.527240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.732196 (E_RNA) where: Base-Base interactions energy: -426.262 where: short stacking energy: -165.211 Base-Backbone interact. energy: -0.251 local terms energy: -170.218998 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -35.756 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -52.710 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -592.662893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.988491 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -166.684 Base-Backbone interact. energy: -0.000 local terms energy: -160.243019 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -578.757710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.757710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933798 (E_RNA) where: Base-Base interactions energy: -425.230 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.001 local terms energy: -153.701900 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -50.914 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: 4 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -567.139171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.556213 (E_RNA) where: Base-Base interactions energy: -411.102 where: short stacking energy: -158.827 Base-Backbone interact. energy: -0.003 local terms energy: -156.451397 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -565.565014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.565014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.751537 (E_RNA) where: Base-Base interactions energy: -413.439 where: short stacking energy: -160.894 Base-Backbone interact. energy: -0.000 local terms energy: -152.312583 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -567.704159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.704159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.828629 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.001 local terms energy: -149.117505 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -49.996 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: 32 Temperature: 1.200000 Total energy: -521.403380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.403380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772238 (E_RNA) where: Base-Base interactions energy: -390.440 where: short stacking energy: -139.672 Base-Backbone interact. energy: -0.504 local terms energy: -130.828034 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -44.972 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: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -531.973064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.973064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.350766 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.003 local terms energy: -128.755678 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -49.517 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -469.779992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.779992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.455712 (E_RNA) where: Base-Base interactions energy: -341.990 where: short stacking energy: -124.619 Base-Backbone interact. energy: -0.152 local terms energy: -133.313788 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -307.368823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.368823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.435682 (E_RNA) where: Base-Base interactions energy: -233.976 where: short stacking energy: -91.262 Base-Backbone interact. energy: 5.508 local terms energy: -99.967842 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -32.225 Dist. restrs. and SS energy: 21.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -592.654428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.654428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.944263 (E_RNA) where: Base-Base interactions energy: -426.440 where: short stacking energy: -166.329 Base-Backbone interact. energy: -0.001 local terms energy: -166.502914 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -49.029 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: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -585.009529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.009529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.286251 (E_RNA) where: Base-Base interactions energy: -421.405 where: short stacking energy: -156.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.879991 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -572.150150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.150150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.981856 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.575 local terms energy: -159.123563 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -564.568203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486880 (E_RNA) where: Base-Base interactions energy: -416.688 where: short stacking energy: -157.264 Base-Backbone interact. energy: -0.001 local terms energy: -148.797910 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -565.148748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.148748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.485301 (E_RNA) where: Base-Base interactions energy: -404.808 where: short stacking energy: -154.379 Base-Backbone interact. energy: -0.009 local terms energy: -160.667610 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -564.320577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.320577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.753087 (E_RNA) where: Base-Base interactions energy: -410.127 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.004 local terms energy: -154.621783 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -523.238674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.238674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587340 (E_RNA) where: Base-Base interactions energy: -385.924 where: short stacking energy: -141.404 Base-Backbone interact. energy: -0.092 local terms energy: -137.570674 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -43.836 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -542.019240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.466171 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -151.093 Base-Backbone interact. energy: -0.389 local terms energy: -144.200110 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -483.699545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.699545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.774475 (E_RNA) where: Base-Base interactions energy: -368.691 where: short stacking energy: -134.186 Base-Backbone interact. energy: 0.105 local terms energy: -116.258683 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.139 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -425.067044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.067044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.224998 (E_RNA) where: Base-Base interactions energy: -315.712 where: short stacking energy: -121.505 Base-Backbone interact. energy: -0.095 local terms energy: -122.417718 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 13.158 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -598.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.698417 (E_RNA) where: Base-Base interactions energy: -426.832 where: short stacking energy: -159.408 Base-Backbone interact. energy: -0.001 local terms energy: -171.864726 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -33.713 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -583.218481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525344 (E_RNA) where: Base-Base interactions energy: -421.120 where: short stacking energy: -166.428 Base-Backbone interact. energy: -0.003 local terms energy: -162.402580 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -51.068 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: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -573.704697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.704697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033728 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -156.890 Base-Backbone interact. energy: -0.002 local terms energy: -163.131617 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -574.323073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.323073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.521355 (E_RNA) where: Base-Base interactions energy: -418.377 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.142785 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -50.488 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: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -567.522224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710287 (E_RNA) where: Base-Base interactions energy: -409.803 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.124 local terms energy: -157.783941 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -50.762 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: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -560.025856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.235277 (E_RNA) where: Base-Base interactions energy: -413.348 where: short stacking energy: -152.392 Base-Backbone interact. energy: -0.003 local terms energy: -148.131949 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -542.866028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.866028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.000148 (E_RNA) where: Base-Base interactions energy: -406.327 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.003 local terms energy: -137.848490 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -509.907875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.245675 (E_RNA) where: Base-Base interactions energy: -380.585 where: short stacking energy: -138.749 Base-Backbone interact. energy: -0.738 local terms energy: -128.922861 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.571 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: 9, replica: 7 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -447.285598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.285598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.471347 (E_RNA) where: Base-Base interactions energy: -338.645 where: short stacking energy: -133.639 Base-Backbone interact. energy: -0.388 local terms energy: -124.437717 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 16.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -427.778904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.778904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.864417 (E_RNA) where: Base-Base interactions energy: -322.962 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.345 local terms energy: -110.557901 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.325 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -592.279469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.279469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.447970 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -165.248 Base-Backbone interact. energy: -0.002 local terms energy: -168.140847 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -36.028 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -50.310 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: 9 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -590.966455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.966455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.177393 (E_RNA) where: Base-Base interactions energy: -428.467 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.002 local terms energy: -162.708882 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -35.822 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -582.656084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.656084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116911 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -160.808 Base-Backbone interact. energy: -0.001 local terms energy: -159.723199 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -577.235499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.235499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.491569 (E_RNA) where: Base-Base interactions energy: -421.232 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -156.258675 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -48.609 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -556.122862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.122862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.527630 (E_RNA) where: Base-Base interactions energy: -400.160 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.004 local terms energy: -156.415358 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -546.606483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.606483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788125 (E_RNA) where: Base-Base interactions energy: -396.502 where: short stacking energy: -145.866 Base-Backbone interact. energy: -0.024 local terms energy: -150.436573 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -552.748138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.748138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.238867 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.042 local terms energy: -147.089504 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -518.847126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.847126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.982298 (E_RNA) where: Base-Base interactions energy: -387.262 where: short stacking energy: -141.910 Base-Backbone interact. energy: -0.472 local terms energy: -131.248033 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -46.657 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: 9, replica: 7 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -448.518448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.518448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.144849 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -129.750 Base-Backbone interact. energy: -0.533 local terms energy: -122.958726 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 22.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -423.892546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.892546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.735841 (E_RNA) where: Base-Base interactions energy: -306.380 where: short stacking energy: -104.939 Base-Backbone interact. energy: 0.002 local terms energy: -125.357844 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -31.484 Dist. restrs. and SS energy: 7.843 (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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -590.700854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.700854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.743536 (E_RNA) where: Base-Base interactions energy: -426.113 where: short stacking energy: -164.420 Base-Backbone interact. energy: -0.001 local terms energy: -164.629016 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -584.732317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.732317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.017832 (E_RNA) where: Base-Base interactions energy: -420.372 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -164.645603 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -572.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.360441 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -156.542 Base-Backbone interact. energy: -0.030 local terms energy: -161.196859 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -52.001 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: 36 Temperature: 1.050000 Total energy: -578.210304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.210304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.378590 (E_RNA) where: Base-Base interactions energy: -421.044 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.003 local terms energy: -157.330831 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -561.136912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.136912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.654299 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.020 local terms energy: -153.242074 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -557.713774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.713774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.550263 (E_RNA) where: Base-Base interactions energy: -398.124 where: short stacking energy: -147.963 Base-Backbone interact. energy: -0.004 local terms energy: -160.421730 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -518.607579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.607579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.056290 (E_RNA) where: Base-Base interactions energy: -390.171 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.010 local terms energy: -128.875345 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -530.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.282393 (E_RNA) where: Base-Base interactions energy: -397.757 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.016 local terms energy: -133.510221 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -47.435 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: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -474.284588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.284588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.635930 (E_RNA) where: Base-Base interactions energy: -348.752 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.278 local terms energy: -131.605800 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 6.351 (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: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -452.406134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.406134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.396423 (E_RNA) where: Base-Base interactions energy: -331.402 where: short stacking energy: -135.107 Base-Backbone interact. energy: -1.579 local terms energy: -136.414771 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 16.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -585.736660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.736660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.825115 (E_RNA) where: Base-Base interactions energy: -432.221 where: short stacking energy: -164.395 Base-Backbone interact. energy: -0.006 local terms energy: -153.598038 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -49.477 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: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -585.930236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.062998 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.041 local terms energy: -161.073494 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -49.353 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: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -578.791894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.791894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.934068 (E_RNA) where: Base-Base interactions energy: -419.521 where: short stacking energy: -159.491 Base-Backbone interact. energy: -0.000 local terms energy: -159.412878 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -27.036 tors. eta vs tors. theta energy: -51.255 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: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -570.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.391373 (E_RNA) where: Base-Base interactions energy: -411.853 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.009 local terms energy: -158.548752 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.907 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -566.542702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.542702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.314480 (E_RNA) where: Base-Base interactions energy: -410.300 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.013306 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.559 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: 6, replica: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -557.586517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.993175 (E_RNA) where: Base-Base interactions energy: -408.287 where: short stacking energy: -157.792 Base-Backbone interact. energy: -0.002 local terms energy: -149.703296 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -45.279 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: 37 Temperature: 1.200000 Total energy: -522.873198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.873198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223638 (E_RNA) where: Base-Base interactions energy: -386.259 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.040 local terms energy: -136.924655 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -43.408 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: 37 Temperature: 1.250000 Total energy: -539.317677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.317677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.725122 (E_RNA) where: Base-Base interactions energy: -398.284 where: short stacking energy: -150.359 Base-Backbone interact. energy: -0.012 local terms energy: -141.429137 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -497.352982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.067823 (E_RNA) where: Base-Base interactions energy: -369.351 where: short stacking energy: -134.352 Base-Backbone interact. energy: -0.380 local terms energy: -128.889813 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -447.007379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.007379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.155042 (E_RNA) where: Base-Base interactions energy: -335.921 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.635 local terms energy: -127.598765 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -40.138 Dist. restrs. and SS energy: 17.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -595.390619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.763680 (E_RNA) where: Base-Base interactions energy: -432.885 where: short stacking energy: -166.721 Base-Backbone interact. energy: -0.122 local terms energy: -163.086938 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -52.986 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -575.728155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.728155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.104833 (E_RNA) where: Base-Base interactions energy: -423.482 where: short stacking energy: -162.988 Base-Backbone interact. energy: -0.018 local terms energy: -152.605243 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -574.728827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.728827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.945155 (E_RNA) where: Base-Base interactions energy: -420.476 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.002 local terms energy: -154.467634 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.383 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: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -567.719636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.719636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100238 (E_RNA) where: Base-Base interactions energy: -413.731 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.044 local terms energy: -154.325287 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -50.012 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: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -557.321912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.321912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.569948 (E_RNA) where: Base-Base interactions energy: -403.162 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.002 local terms energy: -154.406465 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -554.615614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.615614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.776919 (E_RNA) where: Base-Base interactions energy: -406.965 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.046 local terms energy: -147.766648 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -529.012373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.012373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518708 (E_RNA) where: Base-Base interactions energy: -384.354 where: short stacking energy: -144.230 Base-Backbone interact. energy: 0.369 local terms energy: -146.533741 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -524.650846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.650846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403120 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.001 local terms energy: -140.509684 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -505.884908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.884908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250381 (E_RNA) where: Base-Base interactions energy: -374.748 where: short stacking energy: -137.101 Base-Backbone interact. energy: -0.192 local terms energy: -132.309599 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -425.998980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.998980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.337942 (E_RNA) where: Base-Base interactions energy: -319.652 where: short stacking energy: -124.027 Base-Backbone interact. energy: -0.124 local terms energy: -122.562742 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -584.035782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.035782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.154258 (E_RNA) where: Base-Base interactions energy: -424.716 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.003 local terms energy: -159.435691 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -51.471 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: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -592.470138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.470138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.827435 (E_RNA) where: Base-Base interactions energy: -422.338 where: short stacking energy: -160.418 Base-Backbone interact. energy: -0.124 local terms energy: -170.365535 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -52.886 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: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -581.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.974573 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.000 local terms energy: -169.331300 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -50.910 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: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -566.529694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.529694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.906310 (E_RNA) where: Base-Base interactions energy: -407.028 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.013 local terms energy: -159.865671 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -48.189 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -560.877412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.171933 (E_RNA) where: Base-Base interactions energy: -406.731 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.001 local terms energy: -154.439913 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -562.131809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.131809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.599190 (E_RNA) where: Base-Base interactions energy: -416.221 where: short stacking energy: -156.954 Base-Backbone interact. energy: -0.000 local terms energy: -146.377398 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -530.258778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.258778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.795328 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.007 local terms energy: -150.908584 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -522.630984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.630984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.958861 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.271 local terms energy: -139.956856 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -514.254016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.254016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.811257 (E_RNA) where: Base-Base interactions energy: -374.216 where: short stacking energy: -138.287 Base-Backbone interact. energy: -0.002 local terms energy: -140.593351 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -433.489724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.489724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.145515 (E_RNA) where: Base-Base interactions energy: -328.399 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.443 local terms energy: -123.658763 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -585.660034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.660034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.723135 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -159.795 Base-Backbone interact. energy: -0.000 local terms energy: -155.724967 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -50.691 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: 40 Temperature: 0.950000 Total energy: -589.294083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.294083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.418523 (E_RNA) where: Base-Base interactions energy: -418.560 where: short stacking energy: -159.695 Base-Backbone interact. energy: -0.004 local terms energy: -170.854697 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -49.720 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: 40 Temperature: 1.000000 Total energy: -572.131477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.131477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.604762 (E_RNA) where: Base-Base interactions energy: -419.411 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.002 local terms energy: -153.191538 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -581.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.140109 (E_RNA) where: Base-Base interactions energy: -416.311 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.000 local terms energy: -164.828971 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -562.190298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.190298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.681789 (E_RNA) where: Base-Base interactions energy: -409.861 where: short stacking energy: -152.812 Base-Backbone interact. energy: -0.159 local terms energy: -152.661680 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -51.115 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: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -553.110687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.110687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.063868 (E_RNA) where: Base-Base interactions energy: -394.905 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.369 local terms energy: -158.790054 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -35.130 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -542.917561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.197979 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.123 local terms energy: -142.465043 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -49.714 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: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -525.762071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.472401 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -150.513 Base-Backbone interact. energy: -0.016 local terms energy: -138.285241 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -456.558892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.558892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.049031 (E_RNA) where: Base-Base interactions energy: -342.495 where: short stacking energy: -130.252 Base-Backbone interact. energy: -0.045 local terms energy: -129.509007 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 15.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -507.724829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.724829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.933817 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -140.997 Base-Backbone interact. energy: 0.918 local terms energy: -122.864395 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -44.490 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -589.841289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.841289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.955047 (E_RNA) where: Base-Base interactions energy: -420.675 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.002 local terms energy: -169.278643 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -28.820 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -586.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.673877 (E_RNA) where: Base-Base interactions energy: -423.922 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -162.751696 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -52.100 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: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -569.572114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.572114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.043615 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.012 local terms energy: -157.126459 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.959 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: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -578.308457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.308457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685967 (E_RNA) where: Base-Base interactions energy: -413.585 where: short stacking energy: -155.672 Base-Backbone interact. energy: -0.001 local terms energy: -165.100174 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -35.129 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -582.266918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.266918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.486576 (E_RNA) where: Base-Base interactions energy: -422.928 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.005 local terms energy: -159.553445 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -51.186 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: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -554.498579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.787525 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -158.306 Base-Backbone interact. energy: -0.005 local terms energy: -146.415941 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -539.540968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.540968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.979245 (E_RNA) where: Base-Base interactions energy: -389.939 where: short stacking energy: -147.473 Base-Backbone interact. energy: 1.069 local terms energy: -151.528687 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -529.390974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.390974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.065372 (E_RNA) where: Base-Base interactions energy: -388.831 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.017 local terms energy: -141.216798 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -46.997 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: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -475.751394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.751394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.538009 (E_RNA) where: Base-Base interactions energy: -355.118 where: short stacking energy: -137.345 Base-Backbone interact. energy: 0.295 local terms energy: -134.715221 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 13.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -511.819814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.819814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.752893 (E_RNA) where: Base-Base interactions energy: -369.210 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.090 local terms energy: -144.453285 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -47.371 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: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -590.890396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.890396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.458579 (E_RNA) where: Base-Base interactions energy: -420.982 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -170.476346 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -584.555179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.555179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.974221 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.007 local terms energy: -165.201198 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -585.216401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.216401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.589115 (E_RNA) where: Base-Base interactions energy: -425.182 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.406455 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -563.780540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.780540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.976398 (E_RNA) where: Base-Base interactions energy: -417.779 where: short stacking energy: -158.105 Base-Backbone interact. energy: -0.002 local terms energy: -146.195107 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -560.802967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.392514 (E_RNA) where: Base-Base interactions energy: -398.772 where: short stacking energy: -152.848 Base-Backbone interact. energy: -0.578 local terms energy: -162.042096 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -555.431660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.431660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.820766 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.001 local terms energy: -148.804255 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -49.820 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: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -551.642109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151541 (E_RNA) where: Base-Base interactions energy: -410.197 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.002 local terms energy: -147.262681 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -535.858427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.858427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.960917 (E_RNA) where: Base-Base interactions energy: -403.273 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.298 local terms energy: -132.389991 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -47.957 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: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -536.583674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.919773 (E_RNA) where: Base-Base interactions energy: -408.202 where: short stacking energy: -155.718 Base-Backbone interact. energy: -0.003 local terms energy: -128.715338 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -48.702 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -465.205284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.205284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.437419 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -134.265 Base-Backbone interact. energy: -0.018 local terms energy: -143.026447 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 15.232 (S_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: 43 Temperature: 0.900000 Total energy: -594.205053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.205053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.408764 (E_RNA) where: Base-Base interactions energy: -425.375 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.003 local terms energy: -169.030915 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -27.091 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -575.492111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.492111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.726719 (E_RNA) where: Base-Base interactions energy: -422.843 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.003 local terms energy: -152.880445 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -571.420081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.420081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.855919 (E_RNA) where: Base-Base interactions energy: -415.649 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.002 local terms energy: -156.205092 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -52.240 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -567.740783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.740783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.838389 (E_RNA) where: Base-Base interactions energy: -414.649 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -153.188867 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -50.720 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: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -559.970982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.970982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.252242 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.249 local terms energy: -156.816255 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -49.158 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: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -561.533459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.533459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648751 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.053 local terms energy: -155.497915 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -547.647209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.647209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.808161 (E_RNA) where: Base-Base interactions energy: -400.485 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.001 local terms energy: -147.321583 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -546.698835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.698835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.855504 (E_RNA) where: Base-Base interactions energy: -406.429 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.012 local terms energy: -140.414637 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -49.357 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: 9, replica: 8 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -531.872225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.872225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.222613 (E_RNA) where: Base-Base interactions energy: -387.436 where: short stacking energy: -144.325 Base-Backbone interact. energy: 0.865 local terms energy: -145.651838 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -457.050660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.543075 (E_RNA) where: Base-Base interactions energy: -333.786 where: short stacking energy: -128.689 Base-Backbone interact. energy: -0.052 local terms energy: -135.705156 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -40.265 Dist. restrs. and SS energy: 12.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -599.430666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.430666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.713467 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -167.551 Base-Backbone interact. energy: -0.001 local terms energy: -164.126388 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -577.470507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.470507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.672346 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.002 local terms energy: -157.245256 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -52.017 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: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -581.043211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.146783 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -154.961784 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -571.494250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.494250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.535206 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.003 local terms energy: -153.816768 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -561.664320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022253 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -153.629 Base-Backbone interact. energy: -0.025 local terms energy: -159.414668 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -547.566021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.566021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.844488 (E_RNA) where: Base-Base interactions energy: -402.690 where: short stacking energy: -153.144 Base-Backbone interact. energy: -0.022 local terms energy: -145.133073 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -48.831 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: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -547.649124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094507 (E_RNA) where: Base-Base interactions energy: -408.730 where: short stacking energy: -151.229 Base-Backbone interact. energy: 1.597 local terms energy: -140.961260 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -46.064 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: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -545.935345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.935345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.527346 (E_RNA) where: Base-Base interactions energy: -407.366 where: short stacking energy: -159.091 Base-Backbone interact. energy: -0.001 local terms energy: -139.160824 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -52.165 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -527.940392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.940392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.257591 (E_RNA) where: Base-Base interactions energy: -387.844 where: short stacking energy: -141.910 Base-Backbone interact. energy: 1.750 local terms energy: -143.064271 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -454.460680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.460680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.151132 (E_RNA) where: Base-Base interactions energy: -344.035 where: short stacking energy: -132.704 Base-Backbone interact. energy: 0.639 local terms energy: -125.754971 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -590.908388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.112950 (E_RNA) where: Base-Base interactions energy: -430.225 where: short stacking energy: -163.283 Base-Backbone interact. energy: -0.006 local terms energy: -160.882210 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -51.074 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: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -589.503771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.503771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.752622 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -162.214 Base-Backbone interact. energy: 0.481 local terms energy: -167.233314 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -51.869 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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -575.955189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.955189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.444198 (E_RNA) where: Base-Base interactions energy: -419.855 where: short stacking energy: -166.952 Base-Backbone interact. energy: -0.002 local terms energy: -156.587313 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.658 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: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -559.537276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.537276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.887372 (E_RNA) where: Base-Base interactions energy: -409.662 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.002 local terms energy: -150.573152 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -567.117852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.117852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278941 (E_RNA) where: Base-Base interactions energy: -420.307 where: short stacking energy: -161.063 Base-Backbone interact. energy: -0.002 local terms energy: -147.411304 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -566.996519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.996519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.519768 (E_RNA) where: Base-Base interactions energy: -404.553 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.002 local terms energy: -162.964652 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -525.279927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.279927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091584 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -138.607 Base-Backbone interact. energy: -0.024 local terms energy: -145.515582 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -46.404 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: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -521.764555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.764555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.553013 (E_RNA) where: Base-Base interactions energy: -393.792 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.004 local terms energy: -129.577181 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -536.104917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.104917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.598128 (E_RNA) where: Base-Base interactions energy: -393.217 where: short stacking energy: -148.868 Base-Backbone interact. energy: -0.001 local terms energy: -143.380626 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -443.675422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.675422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.182504 (E_RNA) where: Base-Base interactions energy: -327.248 where: short stacking energy: -123.078 Base-Backbone interact. energy: -0.040 local terms energy: -129.894738 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -40.240 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -597.530020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.530020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.552918 (E_RNA) where: Base-Base interactions energy: -432.472 where: short stacking energy: -163.763 Base-Backbone interact. energy: -0.003 local terms energy: -165.077606 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.350 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -583.476807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.476807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.131507 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -160.785 Base-Backbone interact. energy: -0.004 local terms energy: -166.176190 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.819 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: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -576.913289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.913289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.028676 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.014 local terms energy: -160.379721 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -558.871439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.871439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624228 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -156.417 Base-Backbone interact. energy: -0.320 local terms energy: -155.013013 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -48.729 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: 5, replica: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -572.406065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.406065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.790563 (E_RNA) where: Base-Base interactions energy: -411.631 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.171 local terms energy: -161.347459 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -558.194655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.194655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504938 (E_RNA) where: Base-Base interactions energy: -403.779 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.001 local terms energy: -154.724257 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -51.630 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -541.554737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.835869 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.010 local terms energy: -134.659874 where: bonds (distance) C4'-P energy: -22.345 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -527.015670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.015670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.448465 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -140.789 Base-Backbone interact. energy: -0.002 local terms energy: -139.946501 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -518.749795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.846986 (E_RNA) where: Base-Base interactions energy: -375.953 where: short stacking energy: -145.922 Base-Backbone interact. energy: -0.002 local terms energy: -144.891842 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 2.097 (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: 46 Temperature: 1.350000 Total energy: -422.967811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.967811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.923497 (E_RNA) where: Base-Base interactions energy: -333.559 where: short stacking energy: -127.081 Base-Backbone interact. energy: -0.064 local terms energy: -105.300235 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -594.800738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.800738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.019440 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.003 local terms energy: -170.217669 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -53.159 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: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -582.491240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659831 (E_RNA) where: Base-Base interactions energy: -422.551 where: short stacking energy: -161.436 Base-Backbone interact. energy: -0.004 local terms energy: -160.105377 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -569.131969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.131969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411578 (E_RNA) where: Base-Base interactions energy: -413.757 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.014 local terms energy: -155.639698 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.524 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: 47 Temperature: 1.050000 Total energy: -582.784842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.784842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.922581 (E_RNA) where: Base-Base interactions energy: -430.954 where: short stacking energy: -163.509 Base-Backbone interact. energy: 0.049 local terms energy: -152.017717 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.556 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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -557.441261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597576 (E_RNA) where: Base-Base interactions energy: -410.438 where: short stacking energy: -157.328 Base-Backbone interact. energy: -0.001 local terms energy: -147.158562 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -567.420508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.420508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.586755 (E_RNA) where: Base-Base interactions energy: -409.035 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.004 local terms energy: -158.763729 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -525.922350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.922350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.593515 (E_RNA) where: Base-Base interactions energy: -389.532 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.016 local terms energy: -137.045427 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -549.981236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.981236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.578895 (E_RNA) where: Base-Base interactions energy: -401.267 where: short stacking energy: -154.840 Base-Backbone interact. energy: -0.001 local terms energy: -149.310777 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -50.760 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: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -520.462107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.462107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.900768 (E_RNA) where: Base-Base interactions energy: -381.615 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.002 local terms energy: -139.284342 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -43.915 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -452.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.183149 (E_RNA) where: Base-Base interactions energy: -332.869 where: short stacking energy: -117.918 Base-Backbone interact. energy: -0.140 local terms energy: -133.174569 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -37.750 Dist. restrs. and SS energy: 13.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -588.920814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.920814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.150091 (E_RNA) where: Base-Base interactions energy: -428.834 where: short stacking energy: -164.772 Base-Backbone interact. energy: -0.003 local terms energy: -160.866945 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -583.805734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.805734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.843835 (E_RNA) where: Base-Base interactions energy: -431.636 where: short stacking energy: -166.836 Base-Backbone interact. energy: -0.001 local terms energy: -152.206378 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -573.248166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.248166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.564027 (E_RNA) where: Base-Base interactions energy: -419.215 where: short stacking energy: -158.682 Base-Backbone interact. energy: -0.015 local terms energy: -154.334740 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -50.847 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -581.460194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.460194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547554 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -161.276 Base-Backbone interact. energy: 0.668 local terms energy: -161.847630 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -50.045 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: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -567.148774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.148774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.488681 (E_RNA) where: Base-Base interactions energy: -408.687 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.002 local terms energy: -158.800394 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -562.378066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.378066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.378066 (E_RNA) where: Base-Base interactions energy: -410.442 where: short stacking energy: -156.309 Base-Backbone interact. energy: 0.200 local terms energy: -152.135874 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -50.917 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -553.655834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.655834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.919681 (E_RNA) where: Base-Base interactions energy: -401.480 where: short stacking energy: -151.370 Base-Backbone interact. energy: -0.001 local terms energy: -152.438135 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -527.129134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.129134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934753 (E_RNA) where: Base-Base interactions energy: -386.948 where: short stacking energy: -147.393 Base-Backbone interact. energy: -0.007 local terms energy: -140.979855 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -530.189125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.189125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.361356 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -140.510 Base-Backbone interact. energy: 0.051 local terms energy: -137.423976 where: bonds (distance) C4'-P energy: -18.071 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -467.042412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.467018 (E_RNA) where: Base-Base interactions energy: -349.210 where: short stacking energy: -135.135 Base-Backbone interact. energy: -0.093 local terms energy: -130.163454 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 12.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -596.608307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.608307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804931 (E_RNA) where: Base-Base interactions energy: -428.919 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.001 local terms energy: -167.921206 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -588.631824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.631824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.734987 (E_RNA) where: Base-Base interactions energy: -421.110 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.000 local terms energy: -167.624404 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.833 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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -581.424164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.424164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.679201 (E_RNA) where: Base-Base interactions energy: -422.906 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.001 local terms energy: -158.772285 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -568.921096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.921096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351782 (E_RNA) where: Base-Base interactions energy: -410.138 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.001 local terms energy: -159.213502 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.956 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: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -572.536741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.536741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.879479 (E_RNA) where: Base-Base interactions energy: -412.392 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.003 local terms energy: -160.484298 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -50.145 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -550.756203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.792515 (E_RNA) where: Base-Base interactions energy: -402.337 where: short stacking energy: -156.511 Base-Backbone interact. energy: -0.615 local terms energy: -148.840635 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -51.461 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -554.025366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859242 (E_RNA) where: Base-Base interactions energy: -399.920 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.550 local terms energy: -154.389735 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -516.993530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.982751 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.008 local terms energy: -131.174792 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -540.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757426 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.008 local terms energy: -137.060446 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -51.156 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: 7 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -432.849513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.849513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.072346 (E_RNA) where: Base-Base interactions energy: -331.799 where: short stacking energy: -125.419 Base-Backbone interact. energy: -0.080 local terms energy: -114.895817 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -38.072 Dist. restrs. and SS energy: 13.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -591.839055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.839055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.068743 (E_RNA) where: Base-Base interactions energy: -425.924 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.000 local terms energy: -166.144310 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -50.408 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: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -592.936894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.936894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.048785 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -165.149 Base-Backbone interact. energy: -0.000 local terms energy: -169.596618 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -52.948 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -578.593608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.593608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439659 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -157.217 Base-Backbone interact. energy: -0.006 local terms energy: -171.225913 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.023 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -569.946737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.946737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.257256 (E_RNA) where: Base-Base interactions energy: -409.179 where: short stacking energy: -153.882 Base-Backbone interact. energy: -0.022 local terms energy: -161.056099 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -564.724569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.724569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.062208 (E_RNA) where: Base-Base interactions energy: -414.369 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.124 local terms energy: -150.569746 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -50.761 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -551.734493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.145533 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.001 local terms energy: -151.128554 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -48.569 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: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -535.582542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.582542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911915 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.001 local terms energy: -146.195125 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -551.671058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870862 (E_RNA) where: Base-Base interactions energy: -405.460 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.031 local terms energy: -146.379902 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -536.794834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.986567 (E_RNA) where: Base-Base interactions energy: -397.826 where: short stacking energy: -147.472 Base-Backbone interact. energy: 0.230 local terms energy: -139.390915 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -433.335553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.335553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802008 (E_RNA) where: Base-Base interactions energy: -318.140 where: short stacking energy: -118.644 Base-Backbone interact. energy: -0.146 local terms energy: -129.516160 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 14.466 (S_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: 51 Temperature: 0.900000 Total energy: -585.587223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.587223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.002348 (E_RNA) where: Base-Base interactions energy: -415.989 where: short stacking energy: -161.219 Base-Backbone interact. energy: -0.122 local terms energy: -169.891278 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.396 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -586.067934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.067934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360102 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -161.625 Base-Backbone interact. energy: -0.010 local terms energy: -172.717149 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -53.094 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -574.928236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.928236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426859 (E_RNA) where: Base-Base interactions energy: -413.473 where: short stacking energy: -160.029 Base-Backbone interact. energy: -0.130 local terms energy: -162.097874 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -565.362382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.362382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649416 (E_RNA) where: Base-Base interactions energy: -410.967 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.000 local terms energy: -154.682042 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -571.042625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.042625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.432447 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -155.803 Base-Backbone interact. energy: -0.165 local terms energy: -161.467640 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -552.303850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.303850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.524115 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.004 local terms energy: -136.815160 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -545.595013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.595013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022492 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.008 local terms energy: -147.089568 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -51.039 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: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -540.426382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.426382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960639 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -148.334 Base-Backbone interact. energy: -0.001 local terms energy: -149.333781 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.870 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: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -547.682303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.682303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.796891 (E_RNA) where: Base-Base interactions energy: -397.243 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.007 local terms energy: -150.546426 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -48.547 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: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -444.471027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.471027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.582428 (E_RNA) where: Base-Base interactions energy: -331.569 where: short stacking energy: -127.434 Base-Backbone interact. energy: -0.055 local terms energy: -124.958142 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -42.460 Dist. restrs. and SS energy: 12.111 (S_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: 52 Temperature: 0.900000 Total energy: -595.695155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.695155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.171527 (E_RNA) where: Base-Base interactions energy: -428.352 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.001 local terms energy: -167.818867 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -50.638 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: 2, replica: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -579.543984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.543984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.661670 (E_RNA) where: Base-Base interactions energy: -418.318 where: short stacking energy: -158.201 Base-Backbone interact. energy: -0.001 local terms energy: -161.342732 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -49.686 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: 52 Temperature: 1.000000 Total energy: -575.053659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.216231 (E_RNA) where: Base-Base interactions energy: -412.961 where: short stacking energy: -155.310 Base-Backbone interact. energy: -0.006 local terms energy: -162.249975 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -567.598576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.598576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914813 (E_RNA) where: Base-Base interactions energy: -406.737 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.001 local terms energy: -163.025581 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -558.254041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.254041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.604542 (E_RNA) where: Base-Base interactions energy: -401.455 where: short stacking energy: -145.117 Base-Backbone interact. energy: -0.002 local terms energy: -157.147301 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.287 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -566.375609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.375609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.375755 (E_RNA) where: Base-Base interactions energy: -402.846 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.001 local terms energy: -164.529411 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -50.843 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -553.862827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.862827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034136 (E_RNA) where: Base-Base interactions energy: -412.350 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.044 local terms energy: -141.640482 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -48.107 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: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -534.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.960725 (E_RNA) where: Base-Base interactions energy: -386.194 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.002 local terms energy: -148.764906 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -24.595 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -538.138083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833403 (E_RNA) where: Base-Base interactions energy: -393.887 where: short stacking energy: -152.692 Base-Backbone interact. energy: -0.005 local terms energy: -144.941685 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -422.587217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.587217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.607091 (E_RNA) where: Base-Base interactions energy: -311.573 where: short stacking energy: -113.845 Base-Backbone interact. energy: 0.109 local terms energy: -123.142866 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -34.386 Dist. restrs. and SS energy: 12.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -583.335388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.335388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.787153 (E_RNA) where: Base-Base interactions energy: -413.827 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.001 local terms energy: -170.068584 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -583.646691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.646691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.884456 (E_RNA) where: Base-Base interactions energy: -413.614 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.004 local terms energy: -170.265647 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -51.848 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -577.859733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.859733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.267277 (E_RNA) where: Base-Base interactions energy: -420.308 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.001 local terms energy: -157.958467 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -555.310192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.310192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485105 (E_RNA) where: Base-Base interactions energy: -400.308 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.184 local terms energy: -154.993524 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -561.774162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.774162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196271 (E_RNA) where: Base-Base interactions energy: -413.666 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.001 local terms energy: -148.879666 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -539.716813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.959966 (E_RNA) where: Base-Base interactions energy: -401.704 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.002 local terms energy: -138.253958 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -47.352 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: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -532.032849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.032849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249090 (E_RNA) where: Base-Base interactions energy: -400.502 where: short stacking energy: -154.367 Base-Backbone interact. energy: -0.183 local terms energy: -131.564230 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -45.050 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: 53 Temperature: 1.250000 Total energy: -544.368123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.368123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.034033 (E_RNA) where: Base-Base interactions energy: -391.292 where: short stacking energy: -148.256 Base-Backbone interact. energy: -0.003 local terms energy: -153.738544 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -49.678 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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -541.252954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.252954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409403 (E_RNA) where: Base-Base interactions energy: -399.958 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.008 local terms energy: -141.443399 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -436.138394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.138394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.997824 (E_RNA) where: Base-Base interactions energy: -315.229 where: short stacking energy: -123.209 Base-Backbone interact. energy: -0.163 local terms energy: -142.605851 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -35.448 Dist. restrs. and SS energy: 21.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -600.776441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.776441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.834841 (E_RNA) where: Base-Base interactions energy: -431.804 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.000 local terms energy: -169.403856 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -580.781584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.781584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.070170 (E_RNA) where: Base-Base interactions energy: -420.330 where: short stacking energy: -162.690 Base-Backbone interact. energy: 0.285 local terms energy: -161.024997 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.824 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: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -574.084686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.084686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277345 (E_RNA) where: Base-Base interactions energy: -417.276 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.197 local terms energy: -156.804276 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -45.817 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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -579.719606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.719606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202693 (E_RNA) where: Base-Base interactions energy: -417.217 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.004 local terms energy: -162.981739 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -49.033 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -567.377689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.377689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.809066 (E_RNA) where: Base-Base interactions energy: -409.096 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.002 local terms energy: -158.711220 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -551.837202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.837202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.183863 (E_RNA) where: Base-Base interactions energy: -393.659 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.165 local terms energy: -158.360419 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.939 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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -551.071588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.341449 (E_RNA) where: Base-Base interactions energy: -404.848 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.010 local terms energy: -146.483352 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -537.320325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.320325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586026 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.007 local terms energy: -140.265234 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -48.149 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: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -543.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.619270 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.001 local terms energy: -144.360932 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -444.827130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.827130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.902893 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -127.569 Base-Backbone interact. energy: -0.067 local terms energy: -119.173785 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -590.744200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.744200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.755499 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -161.687 Base-Backbone interact. energy: -0.157 local terms energy: -160.856773 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -570.943313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.055511 (E_RNA) where: Base-Base interactions energy: -421.901 where: short stacking energy: -162.287 Base-Backbone interact. energy: -0.018 local terms energy: -149.136426 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -588.240028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.516301 (E_RNA) where: Base-Base interactions energy: -421.711 where: short stacking energy: -159.846 Base-Backbone interact. energy: -0.413 local terms energy: -166.392402 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -52.783 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: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -575.954854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.954854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023278 (E_RNA) where: Base-Base interactions energy: -415.200 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.000 local terms energy: -160.822650 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.117 tors. eta vs tors. theta energy: -52.083 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: 6 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -569.851023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.851023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.133051 (E_RNA) where: Base-Base interactions energy: -417.913 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.127 local terms energy: -152.092828 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.567 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: 6, replica: 1 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -557.297840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.297840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.576894 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -154.381 Base-Backbone interact. energy: -0.167 local terms energy: -151.752217 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -49.883 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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -547.594134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.886725 (E_RNA) where: Base-Base interactions energy: -401.756 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.176 local terms energy: -145.954635 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -548.901981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.901981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.469626 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -154.523 Base-Backbone interact. energy: -0.279 local terms energy: -149.074058 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -50.944 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -527.630583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.630583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877083 (E_RNA) where: Base-Base interactions energy: -400.634 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.004 local terms energy: -127.294156 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -434.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.018799 (E_RNA) where: Base-Base interactions energy: -320.350 where: short stacking energy: -119.582 Base-Backbone interact. energy: -0.467 local terms energy: -127.201567 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 13.166 (S_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: -586.927848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.927848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095401 (E_RNA) where: Base-Base interactions energy: -424.168 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.004 local terms energy: -162.923115 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -51.491 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: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -572.407493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.407493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.630346 (E_RNA) where: Base-Base interactions energy: -420.340 where: short stacking energy: -162.600 Base-Backbone interact. energy: -0.009 local terms energy: -152.281295 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -51.496 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: 56 Temperature: 1.000000 Total energy: -583.187690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.187690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.294831 (E_RNA) where: Base-Base interactions energy: -412.446 where: short stacking energy: -160.054 Base-Backbone interact. energy: -0.001 local terms energy: -170.847727 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -34.723 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -51.879 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -569.893244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.893244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.169504 (E_RNA) where: Base-Base interactions energy: -413.386 where: short stacking energy: -159.165 Base-Backbone interact. energy: 0.296 local terms energy: -157.078803 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -50.064 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: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -560.347820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.347820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.148728 (E_RNA) where: Base-Base interactions energy: -414.614 where: short stacking energy: -158.141 Base-Backbone interact. energy: -0.001 local terms energy: -146.534241 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -554.827976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.297358 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -157.114 Base-Backbone interact. energy: 0.903 local terms energy: -155.843208 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -539.550988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.550988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.818915 (E_RNA) where: Base-Base interactions energy: -391.774 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.002 local terms energy: -148.043257 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -50.190 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: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -544.391071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.391071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.322051 (E_RNA) where: Base-Base interactions energy: -394.118 where: short stacking energy: -153.518 Base-Backbone interact. energy: -0.001 local terms energy: -151.203069 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -530.559012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.347102 (E_RNA) where: Base-Base interactions energy: -384.702 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.031 local terms energy: -146.652100 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -48.930 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -448.947354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.947354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.812482 (E_RNA) where: Base-Base interactions energy: -336.719 where: short stacking energy: -127.269 Base-Backbone interact. energy: -0.084 local terms energy: -124.009392 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 11.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -589.793013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.793013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.197824 (E_RNA) where: Base-Base interactions energy: -427.534 where: short stacking energy: -165.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.662580 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -591.135321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.135321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.215322 (E_RNA) where: Base-Base interactions energy: -425.823 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.000 local terms energy: -165.391496 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -563.510453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662244 (E_RNA) where: Base-Base interactions energy: -419.709 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.314 local terms energy: -143.638852 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -568.730239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.730239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.081624 (E_RNA) where: Base-Base interactions energy: -408.938 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.010 local terms energy: -160.310783 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -570.073815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.073815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.171758 (E_RNA) where: Base-Base interactions energy: -418.511 where: short stacking energy: -160.874 Base-Backbone interact. energy: 0.558 local terms energy: -152.218807 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -46.355 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: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -548.730826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.730826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.507923 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -158.890 Base-Backbone interact. energy: -0.083 local terms energy: -144.471363 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -532.115493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.115493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.375342 (E_RNA) where: Base-Base interactions energy: -393.634 where: short stacking energy: -139.516 Base-Backbone interact. energy: -0.011 local terms energy: -138.730540 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.655 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: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -539.240266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.240266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.143401 (E_RNA) where: Base-Base interactions energy: -400.135 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.002 local terms energy: -140.006868 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -49.221 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: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -522.965075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.965075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.103323 (E_RNA) where: Base-Base interactions energy: -389.343 where: short stacking energy: -140.672 Base-Backbone interact. energy: 0.346 local terms energy: -134.106794 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -451.374748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.374748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.262872 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.344 local terms energy: -118.089354 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 12.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -598.442169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.442169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760585 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -169.535 Base-Backbone interact. energy: -0.002 local terms energy: -170.759680 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.867 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -588.028947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.028947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.184713 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -165.417 Base-Backbone interact. energy: -0.000 local terms energy: -158.344162 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -49.814 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: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -576.821043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.821043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.083292 (E_RNA) where: Base-Base interactions energy: -419.357 where: short stacking energy: -161.505 Base-Backbone interact. energy: -0.002 local terms energy: -157.724215 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -565.210170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.210170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.692189 (E_RNA) where: Base-Base interactions energy: -410.831 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.003 local terms energy: -154.858410 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -50.736 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -568.947264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.168868 (E_RNA) where: Base-Base interactions energy: -419.893 where: short stacking energy: -162.872 Base-Backbone interact. energy: -0.028 local terms energy: -149.247852 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -534.198126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.198126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581811 (E_RNA) where: Base-Base interactions energy: -395.659 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.002 local terms energy: -139.391802 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -554.919548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.919548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.095247 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -154.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.215763 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -51.481 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -554.883655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.883655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.116668 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.001 local terms energy: -147.349533 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -523.094856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.669627 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.006 local terms energy: -139.739477 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -444.569118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.569118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.116362 (E_RNA) where: Base-Base interactions energy: -335.085 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.416 local terms energy: -120.857209 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 11.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -586.530573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.530573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.372989 (E_RNA) where: Base-Base interactions energy: -428.173 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.412 local terms energy: -158.787862 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -583.548399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.548399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947646 (E_RNA) where: Base-Base interactions energy: -416.576 where: short stacking energy: -161.797 Base-Backbone interact. energy: -0.280 local terms energy: -167.092561 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -580.634446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.634446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128454 (E_RNA) where: Base-Base interactions energy: -414.828 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.518 local terms energy: -165.782947 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -559.311277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.311277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793766 (E_RNA) where: Base-Base interactions energy: -407.934 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.003 local terms energy: -151.856593 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -50.011 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -547.313576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.313576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.573011 (E_RNA) where: Base-Base interactions energy: -410.885 where: short stacking energy: -157.468 Base-Backbone interact. energy: -0.630 local terms energy: -136.057665 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -12.375 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -47.726 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: 2 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -556.911023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.911023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109845 (E_RNA) where: Base-Base interactions energy: -411.059 where: short stacking energy: -158.304 Base-Backbone interact. energy: -0.003 local terms energy: -146.047614 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -548.023090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.383065 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -151.017 Base-Backbone interact. energy: -0.160 local terms energy: -142.534180 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.006 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -560.495255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.702229 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.001 local terms energy: -164.941854 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -536.332291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538095 (E_RNA) where: Base-Base interactions energy: -404.470 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.002 local terms energy: -132.066260 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -437.296574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.296574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.727100 (E_RNA) where: Base-Base interactions energy: -330.518 where: short stacking energy: -124.388 Base-Backbone interact. energy: -0.146 local terms energy: -123.062879 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 16.431 (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: 60 Temperature: 0.900000 Total energy: -588.975465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.975465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.285020 (E_RNA) where: Base-Base interactions energy: -424.059 where: short stacking energy: -162.451 Base-Backbone interact. energy: -0.002 local terms energy: -165.223482 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -50.823 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: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -592.252880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.252880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.464185 (E_RNA) where: Base-Base interactions energy: -423.800 where: short stacking energy: -160.634 Base-Backbone interact. energy: -0.000 local terms energy: -168.663383 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -50.589 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -566.619001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.619001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726839 (E_RNA) where: Base-Base interactions energy: -413.383 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.003 local terms energy: -153.340242 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -48.904 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: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -581.058042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.058042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.430308 (E_RNA) where: Base-Base interactions energy: -416.121 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.001 local terms energy: -165.308578 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -570.698887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.992183 (E_RNA) where: Base-Base interactions energy: -406.585 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.007 local terms energy: -164.400306 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -50.870 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -563.548751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.548751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760085 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -151.102 Base-Backbone interact. energy: -0.003 local terms energy: -163.649564 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -558.610583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.027932 (E_RNA) where: Base-Base interactions energy: -400.142 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.238 local terms energy: -158.647702 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -48.350 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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -520.930700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.930700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.329275 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -142.488 Base-Backbone interact. energy: -0.004 local terms energy: -134.758850 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.259 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -509.807970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.807970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.403088 (E_RNA) where: Base-Base interactions energy: -379.304 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.588 local terms energy: -130.511136 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -418.631188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.631188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.855771 (E_RNA) where: Base-Base interactions energy: -332.304 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.298 local terms energy: -107.412666 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 21.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -591.568491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.654922 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.015 local terms energy: -165.698365 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -52.656 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: 9 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -588.703085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.013270 (E_RNA) where: Base-Base interactions energy: -416.907 where: short stacking energy: -159.726 Base-Backbone interact. energy: -0.000 local terms energy: -172.106286 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -560.857827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.857827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.191972 (E_RNA) where: Base-Base interactions energy: -417.319 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.003 local terms energy: -143.869993 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -579.676963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.934074 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.122 local terms energy: -165.502341 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -566.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.355786 (E_RNA) where: Base-Base interactions energy: -415.962 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.172 local terms energy: -150.221889 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -547.481540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.481540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.715451 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.003 local terms energy: -145.530072 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -558.249888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.538663 (E_RNA) where: Base-Base interactions energy: -412.946 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.001 local terms energy: -148.890828 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -540.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.341112 (E_RNA) where: Base-Base interactions energy: -401.483 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.001 local terms energy: -138.857800 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -511.020622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.020622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.757739 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -139.202 Base-Backbone interact. energy: -0.036 local terms energy: -138.023319 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -436.528591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.528591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.061302 (E_RNA) where: Base-Base interactions energy: -337.716 where: short stacking energy: -124.084 Base-Backbone interact. energy: -0.205 local terms energy: -114.140575 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -591.515699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.515699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.839622 (E_RNA) where: Base-Base interactions energy: -427.627 where: short stacking energy: -165.641 Base-Backbone interact. energy: -0.125 local terms energy: -164.088415 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -585.560980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.560980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.175111 (E_RNA) where: Base-Base interactions energy: -425.816 where: short stacking energy: -163.046 Base-Backbone interact. energy: -0.000 local terms energy: -160.358837 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -51.599 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: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -573.661091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.661091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.008536 (E_RNA) where: Base-Base interactions energy: -415.250 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.001 local terms energy: -158.756951 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -557.832804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.107836 (E_RNA) where: Base-Base interactions energy: -417.306 where: short stacking energy: -155.978 Base-Backbone interact. energy: -0.003 local terms energy: -140.798850 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -45.558 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -558.037340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.037340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.458121 (E_RNA) where: Base-Base interactions energy: -406.217 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.005 local terms energy: -152.236900 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -557.890039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.890039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299693 (E_RNA) where: Base-Base interactions energy: -407.614 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.029 local terms energy: -151.149845 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -562.184483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.184483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.486401 (E_RNA) where: Base-Base interactions energy: -408.378 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.008 local terms energy: -154.100565 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -546.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.187727 (E_RNA) where: Base-Base interactions energy: -396.850 where: short stacking energy: -151.504 Base-Backbone interact. energy: -0.001 local terms energy: -150.336748 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -49.135 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -508.238492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.238492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.347020 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -144.363 Base-Backbone interact. energy: -0.486 local terms energy: -125.441496 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -441.406554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.305254 (E_RNA) where: Base-Base interactions energy: -330.957 where: short stacking energy: -123.145 Base-Backbone interact. energy: -0.130 local terms energy: -123.218480 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 12.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -597.039155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.232828 (E_RNA) where: Base-Base interactions energy: -432.715 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.516635 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -591.997135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.997135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.132184 (E_RNA) where: Base-Base interactions energy: -426.200 where: short stacking energy: -162.010 Base-Backbone interact. energy: -0.000 local terms energy: -166.078671 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -51.949 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -579.217780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323375 (E_RNA) where: Base-Base interactions energy: -427.131 where: short stacking energy: -165.236 Base-Backbone interact. energy: -0.002 local terms energy: -152.189809 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -563.495410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011890 (E_RNA) where: Base-Base interactions energy: -420.660 where: short stacking energy: -165.307 Base-Backbone interact. energy: -0.001 local terms energy: -143.847703 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -545.417489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.417489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.091695 (E_RNA) where: Base-Base interactions energy: -396.067 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.000 local terms energy: -150.024645 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -561.876936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.876936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.202872 (E_RNA) where: Base-Base interactions energy: -406.548 where: short stacking energy: -158.126 Base-Backbone interact. energy: -0.001 local terms energy: -155.654161 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.008 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: 63 Temperature: 1.200000 Total energy: -563.791458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.791458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.010410 (E_RNA) where: Base-Base interactions energy: -406.799 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.000 local terms energy: -157.210661 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.281 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: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -536.009893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.567180 (E_RNA) where: Base-Base interactions energy: -385.662 where: short stacking energy: -144.105 Base-Backbone interact. energy: -0.044 local terms energy: -150.860918 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -504.445567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.445567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.999687 (E_RNA) where: Base-Base interactions energy: -381.683 where: short stacking energy: -139.586 Base-Backbone interact. energy: 0.094 local terms energy: -124.388530 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -44.712 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -443.476579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.476579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.802853 (E_RNA) where: Base-Base interactions energy: -320.728 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.061 local terms energy: -136.013849 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -43.998 Dist. restrs. and SS energy: 13.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.786837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.786837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.944600 (E_RNA) where: Base-Base interactions energy: -426.927 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.006 local terms energy: -165.011915 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -579.245140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.245140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.350774 (E_RNA) where: Base-Base interactions energy: -419.330 where: short stacking energy: -162.570 Base-Backbone interact. energy: -0.001 local terms energy: -160.020333 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -573.994146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.994146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130146 (E_RNA) where: Base-Base interactions energy: -416.163 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.003 local terms energy: -157.963472 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -49.288 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: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -565.933628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.933628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.435229 (E_RNA) where: Base-Base interactions energy: -410.965 where: short stacking energy: -160.551 Base-Backbone interact. energy: -0.003 local terms energy: -156.606453 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -24.438 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -557.592999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.592999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868451 (E_RNA) where: Base-Base interactions energy: -414.458 where: short stacking energy: -155.645 Base-Backbone interact. energy: -0.002 local terms energy: -143.408124 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.056 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: 64 Temperature: 1.150000 Total energy: -560.242412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.553350 (E_RNA) where: Base-Base interactions energy: -403.381 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.006 local terms energy: -157.165707 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -546.436782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.436782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.055824 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.023 local terms energy: -146.966253 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -556.012662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.012662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.335415 (E_RNA) where: Base-Base interactions energy: -401.087 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.295350 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -440.531390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.531390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.133395 (E_RNA) where: Base-Base interactions energy: -337.228 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.103 local terms energy: -120.006646 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 14.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -490.117188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.117188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.442929 (E_RNA) where: Base-Base interactions energy: -357.021 where: short stacking energy: -135.835 Base-Backbone interact. energy: -0.340 local terms energy: -134.082416 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -43.802 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -594.170403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301149 (E_RNA) where: Base-Base interactions energy: -429.514 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.002 local terms energy: -164.785399 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -53.752 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -586.335212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.335212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.498865 (E_RNA) where: Base-Base interactions energy: -426.281 where: short stacking energy: -160.815 Base-Backbone interact. energy: -0.001 local terms energy: -160.217192 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.350 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: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -577.612542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.612542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988401 (E_RNA) where: Base-Base interactions energy: -417.344 where: short stacking energy: -165.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.643181 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -35.535 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -571.863043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096791 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.000 local terms energy: -160.669072 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -568.988547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.988547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.194676 (E_RNA) where: Base-Base interactions energy: -411.953 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.006 local terms energy: -157.956991 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -50.272 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -552.610060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093064 (E_RNA) where: Base-Base interactions energy: -409.969 where: short stacking energy: -157.786 Base-Backbone interact. energy: -0.008 local terms energy: -143.116101 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -545.394709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.394709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.734525 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -158.051 Base-Backbone interact. energy: -0.011 local terms energy: -140.006550 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -50.494 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: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -536.785193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.107777 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.006 local terms energy: -136.046044 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.037 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -463.622936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.622936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.465573 (E_RNA) where: Base-Base interactions energy: -341.623 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.074 local terms energy: -133.768474 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 11.843 (S_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: 65 Temperature: 1.350000 Total energy: -519.880746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.880746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.504189 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -141.305 Base-Backbone interact. energy: -0.425 local terms energy: -140.265274 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -594.072834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.336968 (E_RNA) where: Base-Base interactions energy: -423.022 where: short stacking energy: -163.423 Base-Backbone interact. energy: -0.000 local terms energy: -171.314683 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -49.992 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -590.421809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.421809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.677525 (E_RNA) where: Base-Base interactions energy: -431.285 where: short stacking energy: -164.260 Base-Backbone interact. energy: -0.003 local terms energy: -159.389197 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -52.348 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: 66 Temperature: 1.000000 Total energy: -584.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.167450 (E_RNA) where: Base-Base interactions energy: -419.356 where: short stacking energy: -160.343 Base-Backbone interact. energy: -0.001 local terms energy: -166.691616 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -574.998620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.998620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373553 (E_RNA) where: Base-Base interactions energy: -417.800 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.011 local terms energy: -157.728752 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -554.632826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.632826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.877078 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -147.203 Base-Backbone interact. energy: -0.043 local terms energy: -154.899906 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -46.876 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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -558.440304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.440304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.612537 (E_RNA) where: Base-Base interactions energy: -405.845 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.239 local terms energy: -152.764011 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -545.142702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.142702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.541221 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.000 local terms energy: -143.507085 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -47.110 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: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -529.678086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.334831 (E_RNA) where: Base-Base interactions energy: -382.837 where: short stacking energy: -151.151 Base-Backbone interact. energy: -0.000 local terms energy: -147.497465 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -47.116 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: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -521.534932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.534932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968268 (E_RNA) where: Base-Base interactions energy: -381.391 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.011 local terms energy: -145.247638 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.681 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -468.903231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.903231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.057988 (E_RNA) where: Base-Base interactions energy: -349.145 where: short stacking energy: -136.340 Base-Backbone interact. energy: -0.051 local terms energy: -133.750613 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 13.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -587.545734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.545734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.764875 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -158.776 Base-Backbone interact. energy: -0.001 local terms energy: -165.070307 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -51.370 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: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -595.512869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.512869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681580 (E_RNA) where: Base-Base interactions energy: -427.088 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.001 local terms energy: -169.423054 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.831 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -577.431102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.431102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.791887 (E_RNA) where: Base-Base interactions energy: -411.890 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.283 local terms energy: -165.619185 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -33.425 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -568.652926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.652926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756009 (E_RNA) where: Base-Base interactions energy: -423.152 where: short stacking energy: -159.301 Base-Backbone interact. energy: -0.029 local terms energy: -145.575369 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -26.436 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -557.390610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.390610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.506433 (E_RNA) where: Base-Base interactions energy: -407.824 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.014 local terms energy: -149.668260 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -545.456040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.835677 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -150.299 Base-Backbone interact. energy: -0.005 local terms energy: -151.221046 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -48.056 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: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -545.976115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.976115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.259914 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.017 local terms energy: -138.896281 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -534.960921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.960921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.586325 (E_RNA) where: Base-Base interactions energy: -388.101 where: short stacking energy: -146.956 Base-Backbone interact. energy: -0.003 local terms energy: -147.482397 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -537.937694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.937694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129029 (E_RNA) where: Base-Base interactions energy: -384.939 where: short stacking energy: -142.016 Base-Backbone interact. energy: -0.027 local terms energy: -153.163509 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -45.769 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: 7 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -460.170450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.170450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641234 (E_RNA) where: Base-Base interactions energy: -328.522 where: short stacking energy: -124.343 Base-Backbone interact. energy: -0.048 local terms energy: -144.071603 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -40.436 Dist. restrs. and SS energy: 12.471 (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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -586.701432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.701432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997565 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -159.377 Base-Backbone interact. energy: -0.002 local terms energy: -163.543864 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.509 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: 9 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -587.477465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.729149 (E_RNA) where: Base-Base interactions energy: -426.982 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.000 local terms energy: -160.746221 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -572.822830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.153159 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.005 local terms energy: -151.871868 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.650 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -568.973278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109357 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.001 local terms energy: -152.146479 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -560.327015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.327015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.704581 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.010 local terms energy: -149.822531 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -46.316 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -557.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354046 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.001 local terms energy: -150.210730 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -49.726 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -554.802584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.208230 (E_RNA) where: Base-Base interactions energy: -411.026 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.004 local terms energy: -144.178111 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.744 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -533.732878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.114407 (E_RNA) where: Base-Base interactions energy: -393.389 where: short stacking energy: -148.002 Base-Backbone interact. energy: -0.081 local terms energy: -140.643788 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -47.298 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: 9, replica: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -523.334533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.334533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.727585 (E_RNA) where: Base-Base interactions energy: -385.467 where: short stacking energy: -144.374 Base-Backbone interact. energy: -0.247 local terms energy: -140.309562 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -454.525221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.525221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.091289 (E_RNA) where: Base-Base interactions energy: -342.096 where: short stacking energy: -125.416 Base-Backbone interact. energy: -0.080 local terms energy: -122.915317 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -39.018 Dist. restrs. and SS energy: 10.566 (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: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -590.671802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.671802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981494 (E_RNA) where: Base-Base interactions energy: -419.955 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.002 local terms energy: -171.023788 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -49.339 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: 9 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -591.718892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.718892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.979477 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.001 local terms energy: -166.190410 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -563.965660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.965660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.271436 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.003 local terms energy: -156.113032 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -564.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.227597 (E_RNA) where: Base-Base interactions energy: -411.806 where: short stacking energy: -152.253 Base-Backbone interact. energy: 0.613 local terms energy: -154.035100 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -46.371 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: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -555.648395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.012368 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -154.144 Base-Backbone interact. energy: -0.003 local terms energy: -149.275538 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -559.609359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.609359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.863130 (E_RNA) where: Base-Base interactions energy: -408.180 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.003 local terms energy: -151.680515 where: bonds (distance) C4'-P energy: -28.016 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -49.326 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -553.049021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.049021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232632 (E_RNA) where: Base-Base interactions energy: -409.786 where: short stacking energy: -157.636 Base-Backbone interact. energy: -0.006 local terms energy: -144.541170 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -537.552328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.552328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.723869 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.003 local terms energy: -129.155466 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -538.646854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.646854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.993509 (E_RNA) where: Base-Base interactions energy: -393.306 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.007 local terms energy: -146.336125 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -438.498474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.498474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.581330 (E_RNA) where: Base-Base interactions energy: -342.136 where: short stacking energy: -120.979 Base-Backbone interact. energy: 2.021 local terms energy: -109.465766 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 11.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -597.417381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.727676 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -165.458 Base-Backbone interact. energy: -0.279 local terms energy: -166.090525 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -49.830 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -584.257259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.257259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.295919 (E_RNA) where: Base-Base interactions energy: -423.294 where: short stacking energy: -162.979 Base-Backbone interact. energy: -0.000 local terms energy: -161.001176 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -30.171 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -578.576758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.576758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.823992 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.003 local terms energy: -158.700612 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -50.985 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -568.143231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637903 (E_RNA) where: Base-Base interactions energy: -410.698 where: short stacking energy: -160.925 Base-Backbone interact. energy: -0.005 local terms energy: -157.935345 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -571.892841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.892841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.101270 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.001 local terms energy: -145.631809 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -48.496 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: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -558.669214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.669214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.919168 (E_RNA) where: Base-Base interactions energy: -398.726 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.001 local terms energy: -160.191887 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -555.726550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387271 (E_RNA) where: Base-Base interactions energy: -402.136 where: short stacking energy: -153.029 Base-Backbone interact. energy: -0.001 local terms energy: -154.250531 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -48.454 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -536.194955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.194955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.588217 (E_RNA) where: Base-Base interactions energy: -398.770 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.261 local terms energy: -137.633937 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -524.316352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.316352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.027376 (E_RNA) where: Base-Base interactions energy: -382.296 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.008 local terms energy: -144.226232 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -435.088523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.088523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281900 (E_RNA) where: Base-Base interactions energy: -319.304 where: short stacking energy: -117.397 Base-Backbone interact. energy: 0.131 local terms energy: -129.108727 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 13.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -585.474725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.474725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.020671 (E_RNA) where: Base-Base interactions energy: -416.077 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.000 local terms energy: -169.943610 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -590.468942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.468942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.763181 (E_RNA) where: Base-Base interactions energy: -424.972 where: short stacking energy: -160.595 Base-Backbone interact. energy: -0.122 local terms energy: -165.668863 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -53.049 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: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -577.671109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.010752 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.004 local terms energy: -159.412600 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -52.054 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: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -566.744941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.744941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988191 (E_RNA) where: Base-Base interactions energy: -410.436 where: short stacking energy: -157.252 Base-Backbone interact. energy: -0.002 local terms energy: -156.550339 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -50.540 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -542.924091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.317998 (E_RNA) where: Base-Base interactions energy: -398.255 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.122 local terms energy: -144.941248 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -565.526968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.886034 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.001 local terms energy: -151.208416 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -34.759 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.820 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -543.992640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.572295 (E_RNA) where: Base-Base interactions energy: -409.970 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.017 local terms energy: -134.585096 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -533.292693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.292693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.135737 (E_RNA) where: Base-Base interactions energy: -390.357 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.009 local terms energy: -144.113081 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -529.852999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314690 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -148.720 Base-Backbone interact. energy: -0.002 local terms energy: -136.796362 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -442.591237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.591237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.505537 (E_RNA) where: Base-Base interactions energy: -331.126 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.038 local terms energy: -124.341633 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 12.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -594.846460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.846460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.238987 (E_RNA) where: Base-Base interactions energy: -421.929 where: short stacking energy: -160.568 Base-Backbone interact. energy: -0.000 local terms energy: -173.309399 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -52.544 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -584.712744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.983167 (E_RNA) where: Base-Base interactions energy: -422.800 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.000 local terms energy: -162.182438 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -48.493 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: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -572.677985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.779402 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.000 local terms energy: -168.521555 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -575.203521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.203521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268416 (E_RNA) where: Base-Base interactions energy: -419.226 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.004 local terms energy: -156.038111 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -49.355 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -574.332764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.332764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.489944 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.001 local terms energy: -154.482122 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -532.694167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.308709 (E_RNA) where: Base-Base interactions energy: -402.231 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.154 local terms energy: -130.923326 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -47.238 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -546.738282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.938782 (E_RNA) where: Base-Base interactions energy: -395.069 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.019 local terms energy: -151.875668 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -530.257773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.257773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.878965 (E_RNA) where: Base-Base interactions energy: -387.283 where: short stacking energy: -149.691 Base-Backbone interact. energy: -0.135 local terms energy: -143.460941 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -48.907 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: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -526.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.882889 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -143.090 Base-Backbone interact. energy: -0.016 local terms energy: -144.415517 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -410.055617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.055617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.113803 (E_RNA) where: Base-Base interactions energy: -294.970 where: short stacking energy: -115.531 Base-Backbone interact. energy: 0.437 local terms energy: -131.581043 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 16.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -592.326198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.589460 (E_RNA) where: Base-Base interactions energy: -424.085 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.000 local terms energy: -168.504250 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -26.909 tors. eta vs tors. theta energy: -51.882 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: 5 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -583.431408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.830741 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -160.618 Base-Backbone interact. energy: -0.001 local terms energy: -161.396721 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -50.857 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: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -579.351456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.351456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.456432 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -154.673 Base-Backbone interact. energy: -0.000 local terms energy: -166.031775 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -575.873333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.873333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.001266 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.000 local terms energy: -155.749482 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -48.732 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -557.122956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.122956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358453 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.003 local terms energy: -145.496095 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -51.081 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: 73 Temperature: 1.150000 Total energy: -554.356715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.356715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.491006 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.048 local terms energy: -150.373767 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -525.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761538 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -144.903 Base-Backbone interact. energy: -0.052 local terms energy: -133.910454 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -534.215841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.215841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636041 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.303 local terms energy: -141.138309 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -518.155546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.155546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.536271 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -138.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.964047 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -402.610457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.610457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.073823 (E_RNA) where: Base-Base interactions energy: -297.541 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.644 local terms energy: -115.888588 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 11.463 (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: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -587.413290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.660325 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -166.375 Base-Backbone interact. energy: -0.001 local terms energy: -163.217416 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.833 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -578.087336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.343651 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.002 local terms energy: -163.498066 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -50.073 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: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -577.186075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.186075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.270495 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -160.100 Base-Backbone interact. energy: -0.001 local terms energy: -157.749770 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -563.982560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.341172 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.001 local terms energy: -153.458878 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -558.192164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.192164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465666 (E_RNA) where: Base-Base interactions energy: -407.258 where: short stacking energy: -157.085 Base-Backbone interact. energy: -0.001 local terms energy: -151.206573 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -557.502175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.502175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976319 (E_RNA) where: Base-Base interactions energy: -415.765 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.000 local terms energy: -142.210969 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -536.282616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.282616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.721124 (E_RNA) where: Base-Base interactions energy: -401.811 where: short stacking energy: -155.086 Base-Backbone interact. energy: -0.039 local terms energy: -134.870584 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -48.873 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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -517.318143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.318143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.691001 (E_RNA) where: Base-Base interactions energy: -380.950 where: short stacking energy: -140.295 Base-Backbone interact. energy: -0.001 local terms energy: -136.739725 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -46.281 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: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -534.272944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.272944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.636688 (E_RNA) where: Base-Base interactions energy: -391.746 where: short stacking energy: -144.605 Base-Backbone interact. energy: -0.003 local terms energy: -143.310148 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.382 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -387.844591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167911 (E_RNA) where: Base-Base interactions energy: -296.530 where: short stacking energy: -108.079 Base-Backbone interact. energy: 1.046 local terms energy: -107.684475 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -31.721 Dist. restrs. and SS energy: 15.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -587.270391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.270391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.688561 (E_RNA) where: Base-Base interactions energy: -418.108 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.000 local terms energy: -170.726708 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -593.943804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149337 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -167.999 Base-Backbone interact. energy: -0.002 local terms energy: -166.270097 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -52.626 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: 6 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -577.671657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.671657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776732 (E_RNA) where: Base-Base interactions energy: -426.514 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.239 local terms energy: -151.023593 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -562.273849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.273849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.346456 (E_RNA) where: Base-Base interactions energy: -417.994 where: short stacking energy: -158.193 Base-Backbone interact. energy: -0.122 local terms energy: -144.230457 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -47.615 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -557.465901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.465901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.865173 (E_RNA) where: Base-Base interactions energy: -400.260 where: short stacking energy: -145.962 Base-Backbone interact. energy: -0.001 local terms energy: -157.604564 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -46.203 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: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -563.542150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.542150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.870964 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.282 local terms energy: -160.094465 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -548.109359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.109359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020342 (E_RNA) where: Base-Base interactions energy: -403.842 where: short stacking energy: -157.962 Base-Backbone interact. energy: -0.002 local terms energy: -145.177110 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -521.484422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.484422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.122246 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.178 local terms energy: -145.777850 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -516.748032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.748032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060248 (E_RNA) where: Base-Base interactions energy: -394.433 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.001 local terms energy: -122.626185 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -421.127141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.127141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.479864 (E_RNA) where: Base-Base interactions energy: -321.469 where: short stacking energy: -122.790 Base-Backbone interact. energy: 0.347 local terms energy: -112.357857 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 12.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -596.836516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.950228 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -164.275 Base-Backbone interact. energy: -0.000 local terms energy: -173.123077 where: bonds (distance) C4'-P energy: -30.097 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -583.098354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493504 (E_RNA) where: Base-Base interactions energy: -416.379 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -167.112877 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -52.416 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -577.330666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.330666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569986 (E_RNA) where: Base-Base interactions energy: -421.268 where: short stacking energy: -162.517 Base-Backbone interact. energy: -0.041 local terms energy: -156.260003 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -47.253 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -563.710279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202307 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -152.465 Base-Backbone interact. energy: -0.000 local terms energy: -161.730387 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -554.875466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.875466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.121027 (E_RNA) where: Base-Base interactions energy: -417.977 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.124 local terms energy: -137.020667 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -557.116473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.116473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.597650 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.002 local terms energy: -148.317980 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -536.254984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.254984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506850 (E_RNA) where: Base-Base interactions energy: -389.816 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.002 local terms energy: -146.746425 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -544.510479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.510479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.568577 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.020 local terms energy: -154.196295 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -522.836208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.836208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.343997 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.004 local terms energy: -134.212152 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -45.841 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: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -420.645647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.645647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.687184 (E_RNA) where: Base-Base interactions energy: -320.318 where: short stacking energy: -111.405 Base-Backbone interact. energy: 2.920 local terms energy: -112.424058 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 9.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -584.785821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.785821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.039407 (E_RNA) where: Base-Base interactions energy: -419.998 where: short stacking energy: -158.940 Base-Backbone interact. energy: -0.001 local terms energy: -165.041354 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.085 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: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -577.089221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.271523 (E_RNA) where: Base-Base interactions energy: -417.720 where: short stacking energy: -160.048 Base-Backbone interact. energy: -0.001 local terms energy: -159.550277 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -584.704941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.704941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945804 (E_RNA) where: Base-Base interactions energy: -422.542 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.009 local terms energy: -162.642026 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -573.760395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.760395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.004093 (E_RNA) where: Base-Base interactions energy: -419.746 where: short stacking energy: -163.544 Base-Backbone interact. energy: -0.001 local terms energy: -154.257064 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -50.308 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -558.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.962965 (E_RNA) where: Base-Base interactions energy: -407.421 where: short stacking energy: -158.079 Base-Backbone interact. energy: 0.276 local terms energy: -151.817384 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -545.998107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.998107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309561 (E_RNA) where: Base-Base interactions energy: -404.393 where: short stacking energy: -151.621 Base-Backbone interact. energy: -0.281 local terms energy: -141.635572 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -50.591 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -547.084168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.084168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.196302 (E_RNA) where: Base-Base interactions energy: -408.824 where: short stacking energy: -153.416 Base-Backbone interact. energy: -0.008 local terms energy: -138.363433 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -48.208 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: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -521.687897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.061698 (E_RNA) where: Base-Base interactions energy: -386.581 where: short stacking energy: -138.514 Base-Backbone interact. energy: -0.645 local terms energy: -136.354255 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -43.926 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -526.101751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.987246 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.001 local terms energy: -144.852400 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -420.923084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.923084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.458084 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.056 local terms energy: -104.227787 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -2.691 tors. eta vs tors. theta energy: -34.034 Dist. restrs. and SS energy: 17.535 (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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -587.928581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.928581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.186922 (E_RNA) where: Base-Base interactions energy: -420.765 where: short stacking energy: -162.362 Base-Backbone interact. energy: -0.002 local terms energy: -167.420078 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -585.409395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.409395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.759475 (E_RNA) where: Base-Base interactions energy: -427.906 where: short stacking energy: -164.064 Base-Backbone interact. energy: -0.004 local terms energy: -157.849399 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.744 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: 78 Temperature: 1.000000 Total energy: -591.710742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.182834 (E_RNA) where: Base-Base interactions energy: -420.677 where: short stacking energy: -161.307 Base-Backbone interact. energy: -0.000 local terms energy: -171.505897 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -50.034 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -579.713731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.713731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.868921 (E_RNA) where: Base-Base interactions energy: -429.283 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.002 local terms energy: -150.583471 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.385 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: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -568.518290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.518290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867091 (E_RNA) where: Base-Base interactions energy: -412.059 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.001 local terms energy: -156.807419 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -50.581 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: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -549.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007522 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -143.946 Base-Backbone interact. energy: -0.031 local terms energy: -157.433083 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -46.343 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -529.515806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.728839 (E_RNA) where: Base-Base interactions energy: -396.903 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.158 local terms energy: -132.668420 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -45.364 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: 78 Temperature: 1.250000 Total energy: -538.516182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.516182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.932163 (E_RNA) where: Base-Base interactions energy: -399.165 where: short stacking energy: -150.055 Base-Backbone interact. energy: -0.002 local terms energy: -140.116291 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -527.571459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143290 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.001 local terms energy: -130.908223 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -46.021 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: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -412.691294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.691294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.422233 (E_RNA) where: Base-Base interactions energy: -302.260 where: short stacking energy: -115.285 Base-Backbone interact. energy: 1.170 local terms energy: -125.854407 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 13.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -590.546240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.546240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.666609 (E_RNA) where: Base-Base interactions energy: -426.004 where: short stacking energy: -161.819 Base-Backbone interact. energy: -0.002 local terms energy: -164.660270 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -35.990 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -49.746 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: 79 Temperature: 0.950000 Total energy: -580.170848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.170848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.225532 (E_RNA) where: Base-Base interactions energy: -426.614 where: short stacking energy: -162.935 Base-Backbone interact. energy: -0.002 local terms energy: -153.608933 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -51.302 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: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -582.792324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.792324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.020607 (E_RNA) where: Base-Base interactions energy: -424.859 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.043 local terms energy: -158.118614 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.896 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: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -571.637119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.637119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.872055 (E_RNA) where: Base-Base interactions energy: -417.987 where: short stacking energy: -160.351 Base-Backbone interact. energy: -0.001 local terms energy: -153.884455 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -51.402 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -568.039464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.039464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.151430 (E_RNA) where: Base-Base interactions energy: -413.291 where: short stacking energy: -150.151 Base-Backbone interact. energy: -0.008 local terms energy: -154.852645 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -545.590338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.590338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.314465 (E_RNA) where: Base-Base interactions energy: -399.736 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.007 local terms energy: -147.521926 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -542.690510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.690510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183921 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -156.115 Base-Backbone interact. energy: 0.757 local terms energy: -139.977513 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -544.899961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.899961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.314726 (E_RNA) where: Base-Base interactions energy: -410.238 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.018 local terms energy: -135.059074 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.807 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -520.985726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.985726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103648 (E_RNA) where: Base-Base interactions energy: -396.689 where: short stacking energy: -149.636 Base-Backbone interact. energy: -0.014 local terms energy: -124.401301 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -46.809 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: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -425.950939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.950939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.545129 (E_RNA) where: Base-Base interactions energy: -317.815 where: short stacking energy: -116.532 Base-Backbone interact. energy: 0.993 local terms energy: -123.723359 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -37.258 Dist. restrs. and SS energy: 14.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -588.870559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.870559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922299 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -163.067 Base-Backbone interact. energy: -0.006 local terms energy: -166.268499 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -51.180 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -577.231564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.231564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.510414 (E_RNA) where: Base-Base interactions energy: -415.986 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.006 local terms energy: -161.518387 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -48.993 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: 80 Temperature: 1.000000 Total energy: -573.862681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.118645 (E_RNA) where: Base-Base interactions energy: -408.940 where: short stacking energy: -155.902 Base-Backbone interact. energy: -0.000 local terms energy: -165.178078 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -574.407324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.681173 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -160.066 Base-Backbone interact. energy: 0.432 local terms energy: -153.503458 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -546.226641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.814502 (E_RNA) where: Base-Base interactions energy: -406.758 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.012 local terms energy: -140.044515 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -561.210122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.210122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.339702 (E_RNA) where: Base-Base interactions energy: -408.398 where: short stacking energy: -156.307 Base-Backbone interact. energy: -0.003 local terms energy: -152.938071 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -550.517228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.517228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.626788 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -153.110 Base-Backbone interact. energy: -0.006 local terms energy: -147.437794 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -539.486979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040412 (E_RNA) where: Base-Base interactions energy: -399.504 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.004 local terms energy: -140.532892 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -527.942637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.942637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.301888 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.013 local terms energy: -128.488648 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -445.986214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.986214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.134475 (E_RNA) where: Base-Base interactions energy: -323.498 where: short stacking energy: -108.657 Base-Backbone interact. energy: 0.072 local terms energy: -124.709164 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 2.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -595.477013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.477013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.572803 (E_RNA) where: Base-Base interactions energy: -429.099 where: short stacking energy: -163.753 Base-Backbone interact. energy: -0.003 local terms energy: -166.470365 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -27.106 tors. eta vs tors. theta energy: -52.504 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -587.543722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744160 (E_RNA) where: Base-Base interactions energy: -425.423 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.000 local terms energy: -162.320208 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -572.506593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.777881 (E_RNA) where: Base-Base interactions energy: -418.768 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.000 local terms energy: -154.009579 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -44.763 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: 81 Temperature: 1.050000 Total energy: -568.717433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035975 (E_RNA) where: Base-Base interactions energy: -411.581 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.001 local terms energy: -157.454418 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -557.670208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.755146 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -156.785 Base-Backbone interact. energy: 0.045 local terms energy: -151.173742 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -546.423713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.423713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.779146 (E_RNA) where: Base-Base interactions energy: -394.643 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.003 local terms energy: -152.132559 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -49.486 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -553.973929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.973929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.184185 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -155.491 Base-Backbone interact. energy: -0.164 local terms energy: -145.515993 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -538.438770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.438770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704664 (E_RNA) where: Base-Base interactions energy: -401.536 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.099 local terms energy: -137.600464 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -528.488084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359230 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.008 local terms energy: -152.502276 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -49.104 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -465.778619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.778619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.045725 (E_RNA) where: Base-Base interactions energy: -338.835 where: short stacking energy: -132.124 Base-Backbone interact. energy: -0.033 local terms energy: -135.162952 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -585.753403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.753403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.962681 (E_RNA) where: Base-Base interactions energy: -419.148 where: short stacking energy: -162.473 Base-Backbone interact. energy: -0.001 local terms energy: -166.814279 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -50.893 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: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -584.410867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540244 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.001 local terms energy: -165.288495 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -572.738508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.738508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.996192 (E_RNA) where: Base-Base interactions energy: -411.898 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.017 local terms energy: -161.081388 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -49.180 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: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -568.895353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.895353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.116769 (E_RNA) where: Base-Base interactions energy: -414.604 where: short stacking energy: -161.759 Base-Backbone interact. energy: -0.124 local terms energy: -154.389177 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.533544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.533544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818016 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -149.018 Base-Backbone interact. energy: -0.023 local terms energy: -133.690445 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -48.311 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -544.963005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.963005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.717363 (E_RNA) where: Base-Base interactions energy: -399.204 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.005 local terms energy: -146.509129 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -553.968290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.440850 (E_RNA) where: Base-Base interactions energy: -401.183 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.057 local terms energy: -153.199978 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -50.276 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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -540.921212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.921212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.491108 (E_RNA) where: Base-Base interactions energy: -398.081 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.008 local terms energy: -143.862697 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -46.056 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -540.241514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.241514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491996 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -152.838 Base-Backbone interact. energy: -0.035 local terms energy: -140.080210 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -47.816 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: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -449.160241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.160241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.497870 (E_RNA) where: Base-Base interactions energy: -329.252 where: short stacking energy: -121.978 Base-Backbone interact. energy: -0.032 local terms energy: -125.000208 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -584.741685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.741685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.947948 (E_RNA) where: Base-Base interactions energy: -425.282 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.002 local terms energy: -159.664362 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.133 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: 9 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -580.117464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.117464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.218597 (E_RNA) where: Base-Base interactions energy: -424.823 where: short stacking energy: -166.275 Base-Backbone interact. energy: -0.002 local terms energy: -155.393029 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -51.879 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: 83 Temperature: 1.000000 Total energy: -569.649353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.649353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259381 (E_RNA) where: Base-Base interactions energy: -408.393 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.003 local terms energy: -162.141225 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -572.014437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.014437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.281081 (E_RNA) where: Base-Base interactions energy: -414.959 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.007 local terms energy: -157.314148 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -49.397 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: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -559.950889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.950889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.274983 (E_RNA) where: Base-Base interactions energy: -406.854 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.019 local terms energy: -153.402483 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -545.456498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129081 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.261 local terms energy: -155.365841 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -47.503 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: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -542.933429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.933429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476851 (E_RNA) where: Base-Base interactions energy: -393.514 where: short stacking energy: -147.460 Base-Backbone interact. energy: 0.069 local terms energy: -150.032482 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -48.624 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: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -545.604518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.604518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.012589 (E_RNA) where: Base-Base interactions energy: -398.303 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.012 local terms energy: -147.697896 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -530.314009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.314009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.901335 (E_RNA) where: Base-Base interactions energy: -396.420 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.005 local terms energy: -134.475844 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -442.658414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.658414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.727186 (E_RNA) where: Base-Base interactions energy: -321.063 where: short stacking energy: -115.234 Base-Backbone interact. energy: 1.911 local terms energy: -128.163317 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -588.111073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.111073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.146789 (E_RNA) where: Base-Base interactions energy: -428.895 where: short stacking energy: -162.417 Base-Backbone interact. energy: -0.011 local terms energy: -159.240773 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -577.525334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.525334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.849221 (E_RNA) where: Base-Base interactions energy: -421.587 where: short stacking energy: -157.735 Base-Backbone interact. energy: -0.001 local terms energy: -156.262024 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -575.821729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.821729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.158715 (E_RNA) where: Base-Base interactions energy: -417.501 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.002 local terms energy: -158.656013 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -51.313 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: 84 Temperature: 1.050000 Total energy: -565.385629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.385629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.790146 (E_RNA) where: Base-Base interactions energy: -401.412 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.002 local terms energy: -164.375813 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -27.289 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -557.828125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.828125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.040353 (E_RNA) where: Base-Base interactions energy: -411.206 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.003 local terms energy: -146.831556 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -49.638 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -558.000012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.000012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.305521 (E_RNA) where: Base-Base interactions energy: -404.532 where: short stacking energy: -154.100 Base-Backbone interact. energy: -0.010 local terms energy: -153.762660 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.393 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: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -538.145278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.145278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.421261 (E_RNA) where: Base-Base interactions energy: -392.097 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.021 local terms energy: -146.943632 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -542.347535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.347535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.736971 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -153.524 Base-Backbone interact. energy: -0.003 local terms energy: -150.799244 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -534.856050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.856050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.122488 (E_RNA) where: Base-Base interactions energy: -403.535 where: short stacking energy: -151.729 Base-Backbone interact. energy: 0.364 local terms energy: -131.951797 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -49.209 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: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -454.653019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.704592 (E_RNA) where: Base-Base interactions energy: -323.519 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.318 local terms energy: -133.867627 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -595.086047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.086047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434400 (E_RNA) where: Base-Base interactions energy: -427.538 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.046 local terms energy: -167.850012 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -27.545 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -584.953000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.061861 (E_RNA) where: Base-Base interactions energy: -423.097 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.001 local terms energy: -161.964324 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -49.613 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -580.889729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.889729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.188947 (E_RNA) where: Base-Base interactions energy: -420.800 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.015 local terms energy: -160.373383 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -570.446332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.524292 (E_RNA) where: Base-Base interactions energy: -413.704 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.013 local terms energy: -156.807094 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -37.898 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -46.874 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: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -558.747715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.747715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.859944 (E_RNA) where: Base-Base interactions energy: -409.745 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.070 local terms energy: -149.045226 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -547.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730110 (E_RNA) where: Base-Base interactions energy: -406.650 where: short stacking energy: -150.752 Base-Backbone interact. energy: 0.337 local terms energy: -141.417838 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -49.198 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -548.373148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.373148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.604023 (E_RNA) where: Base-Base interactions energy: -402.589 where: short stacking energy: -153.013 Base-Backbone interact. energy: -0.081 local terms energy: -145.934227 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -536.295118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506081 (E_RNA) where: Base-Base interactions energy: -401.165 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.012 local terms energy: -135.329118 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -537.137682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.137682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336497 (E_RNA) where: Base-Base interactions energy: -397.723 where: short stacking energy: -151.237 Base-Backbone interact. energy: -0.001 local terms energy: -139.613247 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -47.105 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: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -455.523322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.523322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.754382 (E_RNA) where: Base-Base interactions energy: -326.566 where: short stacking energy: -125.558 Base-Backbone interact. energy: -1.572 local terms energy: -132.453535 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -590.081765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.081765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.227980 (E_RNA) where: Base-Base interactions energy: -422.529 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.001 local terms energy: -167.697975 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.364 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: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -587.209714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.209714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278921 (E_RNA) where: Base-Base interactions energy: -428.831 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.000 local terms energy: -158.447211 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -50.651 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: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -569.507948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.507948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783304 (E_RNA) where: Base-Base interactions energy: -403.707 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.290 local terms energy: -165.785509 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -556.529056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.529056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.945365 (E_RNA) where: Base-Base interactions energy: -410.546 where: short stacking energy: -158.793 Base-Backbone interact. energy: -0.124 local terms energy: -146.276023 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -559.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.584187 (E_RNA) where: Base-Base interactions energy: -409.639 where: short stacking energy: -160.269 Base-Backbone interact. energy: -0.003 local terms energy: -151.465259 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -548.176646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.176646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.647254 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.022 local terms energy: -156.436927 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -50.059 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -548.959752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.959752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252941 (E_RNA) where: Base-Base interactions energy: -398.156 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.001 local terms energy: -151.095922 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -532.923636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.923636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284249 (E_RNA) where: Base-Base interactions energy: -404.751 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.017 local terms energy: -128.516401 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -48.303 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: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -542.635038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.635038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.971606 (E_RNA) where: Base-Base interactions energy: -406.349 where: short stacking energy: -150.527 Base-Backbone interact. energy: -0.001 local terms energy: -136.621474 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -50.113 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -453.692209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.692209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090720 (E_RNA) where: Base-Base interactions energy: -335.154 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.210 local terms energy: -127.976473 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 8.399 (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: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -590.964104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.964104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.263758 (E_RNA) where: Base-Base interactions energy: -427.413 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.002 local terms energy: -163.849282 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.464 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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -585.564566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.564566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.712017 (E_RNA) where: Base-Base interactions energy: -422.424 where: short stacking energy: -161.976 Base-Backbone interact. energy: -0.000 local terms energy: -163.287762 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.814 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -576.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.014056 (E_RNA) where: Base-Base interactions energy: -424.932 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.160 local terms energy: -151.921726 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -569.883452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.184539 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -158.867 Base-Backbone interact. energy: -0.002 local terms energy: -157.174981 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -31.868 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.051 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: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.242562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517407 (E_RNA) where: Base-Base interactions energy: -402.676 where: short stacking energy: -147.905 Base-Backbone interact. energy: -0.001 local terms energy: -148.839713 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -46.839 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -553.263377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.485026 (E_RNA) where: Base-Base interactions energy: -403.265 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.219020 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -49.656 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: 87 Temperature: 1.200000 Total energy: -543.231700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.231700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.429211 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -151.488 Base-Backbone interact. energy: -0.002 local terms energy: -146.463359 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -545.832889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.104067 (E_RNA) where: Base-Base interactions energy: -405.512 where: short stacking energy: -150.537 Base-Backbone interact. energy: -0.001 local terms energy: -140.591048 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -524.779364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.779364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.601869 (E_RNA) where: Base-Base interactions energy: -387.132 where: short stacking energy: -139.463 Base-Backbone interact. energy: -0.589 local terms energy: -137.881211 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -433.462781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.462781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772026 (E_RNA) where: Base-Base interactions energy: -327.702 where: short stacking energy: -122.297 Base-Backbone interact. energy: -0.914 local terms energy: -109.272842 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -587.072871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.072871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.313048 (E_RNA) where: Base-Base interactions energy: -421.247 where: short stacking energy: -158.085 Base-Backbone interact. energy: -0.002 local terms energy: -166.064264 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -49.716 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -582.865816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.115939 (E_RNA) where: Base-Base interactions energy: -422.730 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.414 local terms energy: -159.971876 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -570.808217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.173076 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -159.324 Base-Backbone interact. energy: -0.000 local terms energy: -159.760488 where: bonds (distance) C4'-P energy: -26.548 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -576.519553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.923093 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.020 local terms energy: -162.457041 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -51.269 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -558.971102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.971102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282389 (E_RNA) where: Base-Base interactions energy: -406.219 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.000 local terms energy: -153.063391 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -555.391455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067394 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -146.798 Base-Backbone interact. energy: -0.026 local terms energy: -156.680907 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -539.468327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.468327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.843213 (E_RNA) where: Base-Base interactions energy: -389.556 where: short stacking energy: -143.876 Base-Backbone interact. energy: -0.005 local terms energy: -150.282782 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.190 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: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -548.339261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.339261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339063 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.002 local terms energy: -149.879251 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -525.661429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.403722 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.241 local terms energy: -136.467166 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -442.057584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.057584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765748 (E_RNA) where: Base-Base interactions energy: -324.595 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.287 local terms energy: -118.884032 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.586 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -587.766370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.766370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.226173 (E_RNA) where: Base-Base interactions energy: -423.615 where: short stacking energy: -162.305 Base-Backbone interact. energy: -0.009 local terms energy: -164.602250 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -579.513164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854132 (E_RNA) where: Base-Base interactions energy: -418.681 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.002 local terms energy: -162.112457 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -577.237519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.237519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.776914 (E_RNA) where: Base-Base interactions energy: -410.222 where: short stacking energy: -158.551 Base-Backbone interact. energy: -0.167 local terms energy: -167.388565 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -572.162241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.336496 (E_RNA) where: Base-Base interactions energy: -416.203 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.002 local terms energy: -156.131423 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -34.529 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -574.179566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.228698 (E_RNA) where: Base-Base interactions energy: -418.197 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.004 local terms energy: -156.028445 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -50.055 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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -549.180521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.180521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.607652 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.003 local terms energy: -159.081519 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -47.635 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: 5 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -541.187212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.187212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.333957 (E_RNA) where: Base-Base interactions energy: -397.274 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.004 local terms energy: -144.056111 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -50.631 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: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -518.752096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.752096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.055469 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.000 local terms energy: -139.297913 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -45.806 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.651 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -549.712117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.712117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171611 (E_RNA) where: Base-Base interactions energy: -405.806 where: short stacking energy: -153.781 Base-Backbone interact. energy: -0.001 local terms energy: -144.365049 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -51.944 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -452.860980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.860980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.392266 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -116.249 Base-Backbone interact. energy: 3.691 local terms energy: -128.775195 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.198 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -592.766430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.766430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.963673 (E_RNA) where: Base-Base interactions energy: -425.320 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.000 local terms energy: -167.643352 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -590.118458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.118458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.172874 (E_RNA) where: Base-Base interactions energy: -425.702 where: short stacking energy: -161.461 Base-Backbone interact. energy: 0.389 local terms energy: -164.859418 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -52.228 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -586.144367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.253837 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -164.839 Base-Backbone interact. energy: 0.148 local terms energy: -158.225139 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -49.413 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -572.449472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.449472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568601 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.002 local terms energy: -157.036708 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -49.473 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: 90 Temperature: 1.100000 Total energy: -562.291968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.553415 (E_RNA) where: Base-Base interactions energy: -402.247 where: short stacking energy: -150.228 Base-Backbone interact. energy: -0.079 local terms energy: -160.227232 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -553.284927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.284927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.680951 (E_RNA) where: Base-Base interactions energy: -414.457 where: short stacking energy: -160.347 Base-Backbone interact. energy: -0.041 local terms energy: -139.183129 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -51.016 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: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -533.180817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.540986 (E_RNA) where: Base-Base interactions energy: -396.056 where: short stacking energy: -149.810 Base-Backbone interact. energy: 0.956 local terms energy: -138.440663 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -48.427 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -533.084541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.084541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.316554 (E_RNA) where: Base-Base interactions energy: -374.388 where: short stacking energy: -150.553 Base-Backbone interact. energy: -0.001 local terms energy: -159.927631 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -507.620619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.620619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.409490 (E_RNA) where: Base-Base interactions energy: -368.012 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.721 local terms energy: -139.676502 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -433.528965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.528965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.395725 (E_RNA) where: Base-Base interactions energy: -324.470 where: short stacking energy: -122.060 Base-Backbone interact. energy: 0.176 local terms energy: -112.844293 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -595.846760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.846760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.918395 (E_RNA) where: Base-Base interactions energy: -428.205 where: short stacking energy: -167.637 Base-Backbone interact. energy: -0.001 local terms energy: -167.712558 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -52.709 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: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -594.361199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.361199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.540861 (E_RNA) where: Base-Base interactions energy: -422.622 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -171.916976 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -574.569604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.569604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.783536 (E_RNA) where: Base-Base interactions energy: -426.621 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -148.162390 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.070 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -570.376592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.376592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.578814 (E_RNA) where: Base-Base interactions energy: -410.325 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.001 local terms energy: -160.252826 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -31.493 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -555.334844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.334844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.973540 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.000 local terms energy: -149.769604 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -44.301 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: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -551.429817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668229 (E_RNA) where: Base-Base interactions energy: -407.907 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.002 local terms energy: -143.759613 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -48.738 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: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.509267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.509267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770240 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.042 local terms energy: -138.825835 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -536.735607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.735607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.376240 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.002 local terms energy: -154.236511 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -49.454 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -518.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.430912 (E_RNA) where: Base-Base interactions energy: -384.436 where: short stacking energy: -147.012 Base-Backbone interact. energy: -0.001 local terms energy: -133.993742 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -431.997022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602418 (E_RNA) where: Base-Base interactions energy: -325.107 where: short stacking energy: -121.384 Base-Backbone interact. energy: 2.189 local terms energy: -112.132883 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 1.605 (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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -599.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.368189 (E_RNA) where: Base-Base interactions energy: -426.869 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.000 local terms energy: -172.499010 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.877 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: 92 Temperature: 0.950000 Total energy: -586.410845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.410845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.601814 (E_RNA) where: Base-Base interactions energy: -418.006 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.001 local terms energy: -168.595198 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -27.292 tors. eta vs tors. theta energy: -50.972 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: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -582.303086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.674781 (E_RNA) where: Base-Base interactions energy: -421.024 where: short stacking energy: -161.437 Base-Backbone interact. energy: -0.000 local terms energy: -161.650418 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -50.052 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -570.146457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.385305 (E_RNA) where: Base-Base interactions energy: -410.434 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.677 local terms energy: -159.274145 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -559.361260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.361260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.647023 (E_RNA) where: Base-Base interactions energy: -414.677 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.001 local terms energy: -144.969365 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -47.693 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: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -556.739441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.739441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.171741 (E_RNA) where: Base-Base interactions energy: -412.805 where: short stacking energy: -155.537 Base-Backbone interact. energy: -0.123 local terms energy: -144.244235 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -557.932084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.932084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.352875 (E_RNA) where: Base-Base interactions energy: -403.610 where: short stacking energy: -152.690 Base-Backbone interact. energy: -0.080 local terms energy: -155.343456 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -522.933671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.933671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.701321 (E_RNA) where: Base-Base interactions energy: -381.701 where: short stacking energy: -140.780 Base-Backbone interact. energy: -0.005 local terms energy: -142.932528 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -48.434 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -515.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.560998 (E_RNA) where: Base-Base interactions energy: -386.346 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.022 local terms energy: -130.193455 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -45.058 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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -469.690251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.690251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.713725 (E_RNA) where: Base-Base interactions energy: -343.798 where: short stacking energy: -120.663 Base-Backbone interact. energy: 0.386 local terms energy: -128.762493 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -584.841846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.841846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.104039 (E_RNA) where: Base-Base interactions energy: -426.253 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.001 local terms energy: -158.850802 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.270 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: 1 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -583.181545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.181545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.881015 (E_RNA) where: Base-Base interactions energy: -424.016 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -162.937849 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.074 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -589.345084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.345084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637334 (E_RNA) where: Base-Base interactions energy: -424.487 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.043 local terms energy: -165.107453 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -580.166149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.166149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.557261 (E_RNA) where: Base-Base interactions energy: -422.089 where: short stacking energy: -162.205 Base-Backbone interact. energy: -0.001 local terms energy: -158.467542 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -29.640 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -570.748131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.748131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248332 (E_RNA) where: Base-Base interactions energy: -422.047 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.005 local terms energy: -149.195894 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -564.768444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.768444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.010179 (E_RNA) where: Base-Base interactions energy: -405.478 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.001 local terms energy: -159.530697 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -552.875708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256934 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.306 local terms energy: -153.116761 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -528.893205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.893205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.478631 (E_RNA) where: Base-Base interactions energy: -389.137 where: short stacking energy: -154.068 Base-Backbone interact. energy: -0.001 local terms energy: -140.340536 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -530.061087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.193250 (E_RNA) where: Base-Base interactions energy: -388.733 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.001 local terms energy: -142.315087 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -456.695815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.695815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.504934 (E_RNA) where: Base-Base interactions energy: -322.772 where: short stacking energy: -114.664 Base-Backbone interact. energy: 1.384 local terms energy: -138.546748 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -594.239516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.239516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.301855 (E_RNA) where: Base-Base interactions energy: -433.489 where: short stacking energy: -166.873 Base-Backbone interact. energy: -0.002 local terms energy: -161.009815 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -52.650 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -585.227251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.227251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.682682 (E_RNA) where: Base-Base interactions energy: -413.923 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.000 local terms energy: -171.759529 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -28.599 tors. eta vs tors. theta energy: -50.457 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -575.307648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.307648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381852 (E_RNA) where: Base-Base interactions energy: -414.847 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.016 local terms energy: -160.518184 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.536 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -569.471150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.471150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804367 (E_RNA) where: Base-Base interactions energy: -417.421 where: short stacking energy: -162.103 Base-Backbone interact. energy: -0.006 local terms energy: -152.377663 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -48.006 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: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -560.936761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.079504 (E_RNA) where: Base-Base interactions energy: -414.786 where: short stacking energy: -159.493 Base-Backbone interact. energy: -0.005 local terms energy: -146.288162 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.618 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: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -538.406102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.406102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.592608 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -146.083 Base-Backbone interact. energy: -0.001 local terms energy: -145.357356 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -48.781 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.611734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.611734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.146106 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -151.786 Base-Backbone interact. energy: -0.281 local terms energy: -141.597687 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -537.839806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.839806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.111696 (E_RNA) where: Base-Base interactions energy: -394.311 where: short stacking energy: -138.608 Base-Backbone interact. energy: -0.046 local terms energy: -143.754766 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -49.753 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: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -520.534313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.534313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203030 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.376 local terms energy: -145.739783 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -45.598 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -462.027831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.027831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.079852 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.027 local terms energy: -115.982718 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -17.109 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -590.384462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.384462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.617503 (E_RNA) where: Base-Base interactions energy: -424.156 where: short stacking energy: -167.747 Base-Backbone interact. energy: -0.590 local terms energy: -165.871579 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -583.992248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.992248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100541 (E_RNA) where: Base-Base interactions energy: -419.306 where: short stacking energy: -160.145 Base-Backbone interact. energy: -0.001 local terms energy: -164.794096 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -50.120 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: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -564.815839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.815839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.951305 (E_RNA) where: Base-Base interactions energy: -415.323 where: short stacking energy: -159.566 Base-Backbone interact. energy: -0.041 local terms energy: -149.587614 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -47.524 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: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -569.577086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.577086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.941875 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -154.843606 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -48.122 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: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -572.125769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.609331 (E_RNA) where: Base-Base interactions energy: -415.969 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.001 local terms energy: -156.639357 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.416 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -541.861780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.861780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993809 (E_RNA) where: Base-Base interactions energy: -393.656 where: short stacking energy: -151.288 Base-Backbone interact. energy: -0.181 local terms energy: -148.156688 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -50.153 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: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -532.826885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.826885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.175191 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -153.022 Base-Backbone interact. energy: -0.003 local terms energy: -135.677447 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -45.476 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -546.522833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.522833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.745028 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.014 local terms energy: -149.068221 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -50.739 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: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -529.598877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.598877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.942079 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.004 local terms energy: -132.075244 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.414 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -455.413162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.413162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.366897 (E_RNA) where: Base-Base interactions energy: -336.782 where: short stacking energy: -126.408 Base-Backbone interact. energy: 0.599 local terms energy: -123.184249 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -598.166843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.166843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.316086 (E_RNA) where: Base-Base interactions energy: -431.667 where: short stacking energy: -164.752 Base-Backbone interact. energy: -0.001 local terms energy: -166.648288 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -26.633 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -587.610774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.610774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.027389 (E_RNA) where: Base-Base interactions energy: -425.608 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.001 local terms energy: -162.418864 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -573.191447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.191447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.725285 (E_RNA) where: Base-Base interactions energy: -412.880 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.001 local terms energy: -161.081677 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -568.169991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.169991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273431 (E_RNA) where: Base-Base interactions energy: -415.983 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.004 local terms energy: -152.286581 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -564.729657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.729657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.273996 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.001 local terms energy: -151.722726 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -50.645 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: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -557.848607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.848607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.027951 (E_RNA) where: Base-Base interactions energy: -412.173 where: short stacking energy: -152.877 Base-Backbone interact. energy: -0.007 local terms energy: -145.848019 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -47.834 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -543.064411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.064411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.170293 (E_RNA) where: Base-Base interactions energy: -409.312 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.002 local terms energy: -133.856122 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -528.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.495143 (E_RNA) where: Base-Base interactions energy: -385.255 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.001 local terms energy: -143.238913 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -537.564374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.564374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.825522 (E_RNA) where: Base-Base interactions energy: -397.582 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.030 local terms energy: -140.213324 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -442.014656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.014656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.835409 (E_RNA) where: Base-Base interactions energy: -319.881 where: short stacking energy: -116.249 Base-Backbone interact. energy: -0.132 local terms energy: -125.523206 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -595.346414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.346414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.535984 (E_RNA) where: Base-Base interactions energy: -434.414 where: short stacking energy: -166.513 Base-Backbone interact. energy: -0.002 local terms energy: -161.119471 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -50.344 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: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -589.585102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.585102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715411 (E_RNA) where: Base-Base interactions energy: -426.478 where: short stacking energy: -162.786 Base-Backbone interact. energy: -0.002 local terms energy: -165.834415 where: bonds (distance) C4'-P energy: -31.230 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.599 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -567.639766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.639766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.036836 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -153.987 Base-Backbone interact. energy: -0.006 local terms energy: -167.772096 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -574.093096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.277278 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -154.515 Base-Backbone interact. energy: -0.001 local terms energy: -159.480387 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -49.401 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: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -550.673098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.984481 (E_RNA) where: Base-Base interactions energy: -397.311 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.001 local terms energy: -153.673065 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -552.870625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.129534 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.002 local terms energy: -145.800288 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -545.980554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.980554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.087812 (E_RNA) where: Base-Base interactions energy: -393.004 where: short stacking energy: -144.490 Base-Backbone interact. energy: -0.050 local terms energy: -153.034455 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -48.758 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: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -540.908549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.993618 (E_RNA) where: Base-Base interactions energy: -398.733 where: short stacking energy: -149.967 Base-Backbone interact. energy: -0.002 local terms energy: -143.258346 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -527.819134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.194353 (E_RNA) where: Base-Base interactions energy: -384.382 where: short stacking energy: -148.084 Base-Backbone interact. energy: -0.001 local terms energy: -144.811521 where: bonds (distance) C4'-P energy: -6.501 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -452.020310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.020310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.461512 (E_RNA) where: Base-Base interactions energy: -326.762 where: short stacking energy: -125.361 Base-Backbone interact. energy: 0.084 local terms energy: -128.906448 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -590.655983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.655983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065228 (E_RNA) where: Base-Base interactions energy: -427.699 where: short stacking energy: -165.286 Base-Backbone interact. energy: -0.049 local terms energy: -163.724482 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -35.815 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -576.907126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.907126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078690 (E_RNA) where: Base-Base interactions energy: -427.578 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.003 local terms energy: -150.081657 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -573.679262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.679262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954238 (E_RNA) where: Base-Base interactions energy: -422.050 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.001 local terms energy: -151.903441 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -564.850666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.474324 (E_RNA) where: Base-Base interactions energy: -409.106 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.004 local terms energy: -156.364454 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -50.192 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: 98 Temperature: 1.100000 Total energy: -563.441638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.441638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.617807 (E_RNA) where: Base-Base interactions energy: -417.782 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.001 local terms energy: -145.835221 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -557.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.289756 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.004 local terms energy: -151.679960 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -535.933574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320640 (E_RNA) where: Base-Base interactions energy: -390.003 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.004 local terms energy: -146.313520 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -524.171571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.171571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.562081 (E_RNA) where: Base-Base interactions energy: -391.152 where: short stacking energy: -153.319 Base-Backbone interact. energy: -0.003 local terms energy: -133.407153 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -50.312 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: 98 Temperature: 1.300000 Total energy: -517.994241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.994241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.592699 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.005 local terms energy: -134.924361 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -47.827 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -425.037200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.037200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.501717 (E_RNA) where: Base-Base interactions energy: -317.062 where: short stacking energy: -113.962 Base-Backbone interact. energy: 0.828 local terms energy: -111.267489 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 2.465 (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: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -589.457924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.457924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.911796 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -157.880 Base-Backbone interact. energy: -0.124 local terms energy: -168.697510 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.454 (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: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -577.207362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.207362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.608000 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.001 local terms energy: -159.768103 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.490 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: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -584.631655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.631655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.083669 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -162.755853 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -27.080 tors. eta vs tors. theta energy: -52.409 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -572.722770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.722770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876688 (E_RNA) where: Base-Base interactions energy: -413.832 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.001 local terms energy: -159.044561 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -554.554720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.804067 (E_RNA) where: Base-Base interactions energy: -411.072 where: short stacking energy: -160.661 Base-Backbone interact. energy: -0.003 local terms energy: -143.729893 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -27.855 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -46.579 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -560.892389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.181311 (E_RNA) where: Base-Base interactions energy: -410.543 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.002 local terms energy: -150.636729 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -537.174830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.174830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389313 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.003 local terms energy: -150.798238 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -524.590599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.590599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.110496 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.001 local terms energy: -135.259705 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -524.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.042984 (E_RNA) where: Base-Base interactions energy: -381.139 where: short stacking energy: -143.031 Base-Backbone interact. energy: -0.517 local terms energy: -143.386298 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -48.468 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: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -436.723986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.723986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.147731 (E_RNA) where: Base-Base interactions energy: -300.772 where: short stacking energy: -110.084 Base-Backbone interact. energy: -0.469 local terms energy: -137.906556 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -36.112 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -590.929276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.929276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967866 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.124 local terms energy: -164.959528 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -577.567296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.567296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.015141 (E_RNA) where: Base-Base interactions energy: -416.240 where: short stacking energy: -158.007 Base-Backbone interact. energy: -0.101 local terms energy: -161.675051 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -579.580374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.580374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.709953 (E_RNA) where: Base-Base interactions energy: -421.161 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.012 local terms energy: -158.537712 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -49.705 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -567.677791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.737569 (E_RNA) where: Base-Base interactions energy: -415.774 where: short stacking energy: -156.270 Base-Backbone interact. energy: -0.001 local terms energy: -152.598185 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -547.020286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.020286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501759 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -152.808 Base-Backbone interact. energy: -0.013 local terms energy: -145.418725 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -550.700333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.700333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.965772 (E_RNA) where: Base-Base interactions energy: -405.398 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.003 local terms energy: -145.564597 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -551.351561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.351561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.894615 (E_RNA) where: Base-Base interactions energy: -404.935 where: short stacking energy: -150.816 Base-Backbone interact. energy: -0.045 local terms energy: -146.914567 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -49.411 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -545.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.869392 (E_RNA) where: Base-Base interactions energy: -406.449 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.158 local terms energy: -139.262449 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -529.570345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.570345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.959169 (E_RNA) where: Base-Base interactions energy: -397.801 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.159 local terms energy: -131.999056 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -44.625 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: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -446.838569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.838569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.372875 (E_RNA) where: Base-Base interactions energy: -338.069 where: short stacking energy: -131.518 Base-Backbone interact. energy: 0.467 local terms energy: -112.770065 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.723 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -589.320273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.320273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.679485 (E_RNA) where: Base-Base interactions energy: -425.729 where: short stacking energy: -167.659 Base-Backbone interact. energy: -0.001 local terms energy: -167.246356 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -590.513463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.513463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.816632 (E_RNA) where: Base-Base interactions energy: -427.755 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.002 local terms energy: -163.059075 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -52.623 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: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -569.587340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.669218 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -159.582 Base-Backbone interact. energy: -0.018 local terms energy: -150.421268 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -48.395 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: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -571.468272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.468272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945408 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -164.273 Base-Backbone interact. energy: -0.057 local terms energy: -152.768818 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -559.208202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.208202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.558846 (E_RNA) where: Base-Base interactions energy: -413.504 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -146.053690 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.182 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -552.297148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.297148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.839372 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.000 local terms energy: -146.317319 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -48.548 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: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -548.198826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.705530 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.004 local terms energy: -145.389055 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -48.297 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -532.919094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.919094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.291352 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -150.583 Base-Backbone interact. energy: -0.002 local terms energy: -137.765177 where: bonds (distance) C4'-P energy: -11.919 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -47.288 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: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -504.469296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.469296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.107923 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -140.047 Base-Backbone interact. energy: -0.088 local terms energy: -128.138167 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -442.032104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.032104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.586796 (E_RNA) where: Base-Base interactions energy: -321.588 where: short stacking energy: -118.379 Base-Backbone interact. energy: -0.298 local terms energy: -121.776054 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 1.555 (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: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -592.553239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.553239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.831205 (E_RNA) where: Base-Base interactions energy: -430.931 where: short stacking energy: -163.212 Base-Backbone interact. energy: -0.002 local terms energy: -161.898838 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.482 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: 6 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -578.029069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.029069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.442826 (E_RNA) where: Base-Base interactions energy: -425.685 where: short stacking energy: -161.367 Base-Backbone interact. energy: -0.002 local terms energy: -152.755966 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -574.318961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.318961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736975 (E_RNA) where: Base-Base interactions energy: -411.891 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.002 local terms energy: -162.844634 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -570.757798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.757798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.071606 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -157.677 Base-Backbone interact. energy: -0.048 local terms energy: -159.405918 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -34.273 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -47.051 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -570.151320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.151320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461962 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -155.506 Base-Backbone interact. energy: -0.000 local terms energy: -157.816746 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -561.451506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.451506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.698489 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -158.883 Base-Backbone interact. energy: -0.006 local terms energy: -153.223757 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -48.626 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: 5 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -549.226979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.226979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.794105 (E_RNA) where: Base-Base interactions energy: -409.671 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.002 local terms energy: -140.652687 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -557.809974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203975 (E_RNA) where: Base-Base interactions energy: -395.059 where: short stacking energy: -154.961 Base-Backbone interact. energy: -0.404 local terms energy: -162.740464 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -516.176446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.176446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673078 (E_RNA) where: Base-Base interactions energy: -374.594 where: short stacking energy: -139.689 Base-Backbone interact. energy: -0.019 local terms energy: -142.060274 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -451.446177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.892803 (E_RNA) where: Base-Base interactions energy: -332.884 where: short stacking energy: -121.371 Base-Backbone interact. energy: 0.362 local terms energy: -122.370862 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -591.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.783337 (E_RNA) where: Base-Base interactions energy: -425.084 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.013 local terms energy: -166.685469 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -48.522 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: 2, replica: 6 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -574.936048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.081757 (E_RNA) where: Base-Base interactions energy: -411.416 where: short stacking energy: -156.188 Base-Backbone interact. energy: -0.008 local terms energy: -163.657703 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -580.361359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.361359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525597 (E_RNA) where: Base-Base interactions energy: -429.480 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -151.044273 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -52.322 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -560.822346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.822346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.143920 (E_RNA) where: Base-Base interactions energy: -407.115 where: short stacking energy: -157.090 Base-Backbone interact. energy: -0.041 local terms energy: -153.987092 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -563.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226438 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -156.430 Base-Backbone interact. energy: 0.173 local terms energy: -154.206025 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.099 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: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -549.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.182331 (E_RNA) where: Base-Base interactions energy: -397.596 where: short stacking energy: -153.229 Base-Backbone interact. energy: -0.633 local terms energy: -151.952825 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -49.012 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: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -556.797786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123432 (E_RNA) where: Base-Base interactions energy: -411.095 where: short stacking energy: -155.720 Base-Backbone interact. energy: -0.004 local terms energy: -146.024036 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -47.428 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: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -542.784243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.717872 (E_RNA) where: Base-Base interactions energy: -404.378 where: short stacking energy: -155.811 Base-Backbone interact. energy: -0.001 local terms energy: -139.339165 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -541.582903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.582903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.840182 (E_RNA) where: Base-Base interactions energy: -392.005 where: short stacking energy: -147.888 Base-Backbone interact. energy: -0.003 local terms energy: -149.832572 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -49.219 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: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -453.999963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.999963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.771406 (E_RNA) where: Base-Base interactions energy: -334.064 where: short stacking energy: -118.496 Base-Backbone interact. energy: 2.165 local terms energy: -124.872773 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 2.771 (S_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: 104 Temperature: 0.900000 Total energy: -586.003482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.003482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.304223 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.000 local terms energy: -166.316223 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -584.408917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.408917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.686044 (E_RNA) where: Base-Base interactions energy: -418.253 where: short stacking energy: -155.467 Base-Backbone interact. energy: -0.015 local terms energy: -166.474427 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -52.699 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -568.416790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.416790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626136 (E_RNA) where: Base-Base interactions energy: -421.090 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.001 local terms energy: -150.389439 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -568.766251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.766251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.953633 (E_RNA) where: Base-Base interactions energy: -417.282 where: short stacking energy: -157.605 Base-Backbone interact. energy: -0.002 local terms energy: -151.669550 where: bonds (distance) C4'-P energy: -29.138 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -561.390382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.563414 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -157.088 Base-Backbone interact. energy: -0.123 local terms energy: -153.645743 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -552.206044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.778190 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -156.162 Base-Backbone interact. energy: 0.612 local terms energy: -155.033524 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.572 (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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -538.697753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.697753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.959109 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -152.322 Base-Backbone interact. energy: -0.003 local terms energy: -142.370156 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -549.532648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.532648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.044384 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -154.362 Base-Backbone interact. energy: -0.000 local terms energy: -149.890323 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -532.938417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.938417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091167 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -146.509 Base-Backbone interact. energy: 0.633 local terms energy: -148.473230 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -47.390 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: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -452.615508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.615508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.096018 (E_RNA) where: Base-Base interactions energy: -336.521 where: short stacking energy: -131.025 Base-Backbone interact. energy: -0.177 local terms energy: -119.740144 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -584.212256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.212256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.520447 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -159.842 Base-Backbone interact. energy: 0.042 local terms energy: -169.057347 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -50.547 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -581.244172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.244172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375996 (E_RNA) where: Base-Base interactions energy: -426.784 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.003 local terms energy: -155.540294 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -47.896 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -590.109504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.184007 (E_RNA) where: Base-Base interactions energy: -417.308 where: short stacking energy: -160.726 Base-Backbone interact. energy: -0.002 local terms energy: -172.874198 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -565.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.819983 (E_RNA) where: Base-Base interactions energy: -411.255 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.876 local terms energy: -153.689175 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.571 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -569.632664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.938583 (E_RNA) where: Base-Base interactions energy: -415.070 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.001 local terms energy: -154.868087 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -564.822769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.822769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.856389 (E_RNA) where: Base-Base interactions energy: -418.839 where: short stacking energy: -161.563 Base-Backbone interact. energy: -0.001 local terms energy: -150.385107 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -542.351924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.351924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.265173 (E_RNA) where: Base-Base interactions energy: -397.472 where: short stacking energy: -154.620 Base-Backbone interact. energy: -0.003 local terms energy: -145.790189 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -538.291763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.291763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.162805 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -149.557 Base-Backbone interact. energy: -0.241 local terms energy: -145.353963 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -538.558980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.558980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.855664 (E_RNA) where: Base-Base interactions energy: -395.242 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.002 local terms energy: -143.611194 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.764 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: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -453.556845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.556845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.091203 (E_RNA) where: Base-Base interactions energy: -336.832 where: short stacking energy: -121.971 Base-Backbone interact. energy: 3.868 local terms energy: -126.126794 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 5.534 (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: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -592.430131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.430131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.713257 (E_RNA) where: Base-Base interactions energy: -419.230 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.002 local terms energy: -173.480926 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -51.677 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: 106 Temperature: 0.950000 Total energy: -581.378070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.550121 (E_RNA) where: Base-Base interactions energy: -424.293 where: short stacking energy: -164.021 Base-Backbone interact. energy: -0.001 local terms energy: -157.256171 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -48.266 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -584.702357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.231717 (E_RNA) where: Base-Base interactions energy: -418.070 where: short stacking energy: -162.089 Base-Backbone interact. energy: -0.000 local terms energy: -167.577714 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -580.246249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753816 (E_RNA) where: Base-Base interactions energy: -419.424 where: short stacking energy: -161.924 Base-Backbone interact. energy: -0.003 local terms energy: -161.327308 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -568.054661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.054661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.348643 (E_RNA) where: Base-Base interactions energy: -406.710 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.003 local terms energy: -162.533188 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -28.113 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 0.294 (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: 1 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -550.895795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.895795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.045200 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -148.637 Base-Backbone interact. energy: -0.021 local terms energy: -156.636325 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -548.199600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.199600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.504627 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -147.904 Base-Backbone interact. energy: -0.001 local terms energy: -151.236243 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -547.559647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.559647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812558 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.052 local terms energy: -141.948062 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -47.846 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: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -539.418742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.418742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810678 (E_RNA) where: Base-Base interactions energy: -399.001 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.005 local terms energy: -140.805499 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -453.762406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.649637 (E_RNA) where: Base-Base interactions energy: -341.187 where: short stacking energy: -125.336 Base-Backbone interact. energy: -0.897 local terms energy: -112.565144 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -34.565 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -588.939451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.057771 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -160.616 Base-Backbone interact. energy: -0.476 local terms energy: -166.233843 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -591.080768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.080768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.237579 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.418 local terms energy: -161.564586 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -51.252 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -573.941378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.941378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.409674 (E_RNA) where: Base-Base interactions energy: -420.094 where: short stacking energy: -160.665 Base-Backbone interact. energy: -0.001 local terms energy: -154.314798 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -51.222 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: 107 Temperature: 1.050000 Total energy: -581.264293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.264293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.540291 (E_RNA) where: Base-Base interactions energy: -418.855 where: short stacking energy: -163.751 Base-Backbone interact. energy: -0.576 local terms energy: -162.108635 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -52.097 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: 107 Temperature: 1.100000 Total energy: -548.037262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.037262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345291 (E_RNA) where: Base-Base interactions energy: -403.809 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.001 local terms energy: -144.858556 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -564.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.434407 (E_RNA) where: Base-Base interactions energy: -407.394 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.238 local terms energy: -156.802247 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.115 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: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -534.768453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.768453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.221635 (E_RNA) where: Base-Base interactions energy: -385.527 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.016 local terms energy: -150.460343 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -535.251156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.261648 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.257 local terms energy: -143.271707 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -524.732417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.732417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193788 (E_RNA) where: Base-Base interactions energy: -384.958 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.005 local terms energy: -140.230701 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -463.043478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.043478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.663727 (E_RNA) where: Base-Base interactions energy: -342.670 where: short stacking energy: -134.722 Base-Backbone interact. energy: 2.435 local terms energy: -126.428800 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -589.000935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.000935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.108570 (E_RNA) where: Base-Base interactions energy: -428.462 where: short stacking energy: -163.878 Base-Backbone interact. energy: -0.002 local terms energy: -160.644534 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -49.706 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -580.020083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.020083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.142031 (E_RNA) where: Base-Base interactions energy: -424.157 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.042 local terms energy: -156.548676 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -35.016 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -579.774576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.774576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.852160 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -161.369 Base-Backbone interact. energy: -0.156 local terms energy: -159.402762 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -51.165 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -574.142101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209140 (E_RNA) where: Base-Base interactions energy: -414.576 where: short stacking energy: -160.485 Base-Backbone interact. energy: -0.000 local terms energy: -159.632847 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -50.318 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -567.824980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.824980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.103469 (E_RNA) where: Base-Base interactions energy: -419.520 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.002 local terms energy: -148.581441 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -544.311462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824950 (E_RNA) where: Base-Base interactions energy: -400.086 where: short stacking energy: -149.414 Base-Backbone interact. energy: -0.280 local terms energy: -144.458169 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -549.811630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.811630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.254045 (E_RNA) where: Base-Base interactions energy: -395.401 where: short stacking energy: -152.949 Base-Backbone interact. energy: -0.001 local terms energy: -157.819967 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -33.137 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.968 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -528.822634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.822634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.336995 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -143.906 Base-Backbone interact. energy: -0.602 local terms energy: -144.558415 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.068 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: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -535.326458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.326458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841404 (E_RNA) where: Base-Base interactions energy: -384.280 where: short stacking energy: -146.546 Base-Backbone interact. energy: -0.044 local terms energy: -151.516880 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -447.461883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.461883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.123429 (E_RNA) where: Base-Base interactions energy: -328.383 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.720 local terms energy: -120.020991 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -590.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.815613 (E_RNA) where: Base-Base interactions energy: -423.067 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.006 local terms energy: -167.743038 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -52.545 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: 9 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -584.350780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.350780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.379877 (E_RNA) where: Base-Base interactions energy: -431.370 where: short stacking energy: -165.073 Base-Backbone interact. energy: -0.124 local terms energy: -152.885751 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -572.500862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.847989 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.001 local terms energy: -159.696394 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.347 (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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -578.115487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.115487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.202273 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.002 local terms energy: -157.529978 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -561.526296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.526296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.929101 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.001 local terms energy: -151.716548 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.243 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: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -550.595073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.595073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.787186 (E_RNA) where: Base-Base interactions energy: -406.020 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.019 local terms energy: -144.748323 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -47.238 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: 109 Temperature: 1.200000 Total energy: -539.426501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.426501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.711618 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -152.738 Base-Backbone interact. energy: -0.001 local terms energy: -136.637641 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -545.537872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.979987 (E_RNA) where: Base-Base interactions energy: -395.838 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.001 local terms energy: -150.141586 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -48.955 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -516.035114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682415 (E_RNA) where: Base-Base interactions energy: -380.102 where: short stacking energy: -143.831 Base-Backbone interact. energy: -0.080 local terms energy: -136.500643 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -45.413 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: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -458.805954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.805954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.249491 (E_RNA) where: Base-Base interactions energy: -331.429 where: short stacking energy: -116.664 Base-Backbone interact. energy: 1.198 local terms energy: -132.018660 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 3.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -601.155886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.155886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303024 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -166.430 Base-Backbone interact. energy: -0.001 local terms energy: -172.748843 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -27.759 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -585.345355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.430187 (E_RNA) where: Base-Base interactions energy: -419.342 where: short stacking energy: -160.432 Base-Backbone interact. energy: -0.001 local terms energy: -166.510908 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -577.688096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.688096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.815944 (E_RNA) where: Base-Base interactions energy: -425.494 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.001 local terms energy: -152.320508 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -52.449 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -564.756456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.756456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.230079 (E_RNA) where: Base-Base interactions energy: -416.242 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.055 local terms energy: -149.334493 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -563.242345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.242345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.566759 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -151.975 Base-Backbone interact. energy: -0.026 local terms energy: -161.025353 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -34.740 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -553.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.098093 (E_RNA) where: Base-Base interactions energy: -410.210 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.001 local terms energy: -143.886811 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -550.235303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.235303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.553001 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -147.158 Base-Backbone interact. energy: -0.240 local terms energy: -148.028203 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -548.746835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.746835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.924926 (E_RNA) where: Base-Base interactions energy: -402.341 where: short stacking energy: -143.233 Base-Backbone interact. energy: -0.002 local terms energy: -146.582435 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -526.200953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.200953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.054256 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -147.987 Base-Backbone interact. energy: -0.015 local terms energy: -133.268788 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -458.498136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.498136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.410952 (E_RNA) where: Base-Base interactions energy: -334.384 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.042 local terms energy: -125.985563 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -597.201809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.201809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311857 (E_RNA) where: Base-Base interactions energy: -428.117 where: short stacking energy: -167.203 Base-Backbone interact. energy: -0.001 local terms energy: -169.194012 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -51.247 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -575.833406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.833406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087534 (E_RNA) where: Base-Base interactions energy: -424.780 where: short stacking energy: -166.194 Base-Backbone interact. energy: -0.001 local terms energy: -151.306992 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -50.016 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -573.148718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.281950 (E_RNA) where: Base-Base interactions energy: -416.713 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.001 local terms energy: -157.742500 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -576.363028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.363028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.590299 (E_RNA) where: Base-Base interactions energy: -422.996 where: short stacking energy: -163.834 Base-Backbone interact. energy: -0.002 local terms energy: -153.591496 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -561.352445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662841 (E_RNA) where: Base-Base interactions energy: -402.857 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.012 local terms energy: -159.891772 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -555.878595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.878595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.037833 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -152.152 Base-Backbone interact. energy: -0.003 local terms energy: -154.986055 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -530.512625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.512625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.068058 (E_RNA) where: Base-Base interactions energy: -400.556 where: short stacking energy: -152.769 Base-Backbone interact. energy: -0.450 local terms energy: -130.136163 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -530.967034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464059 (E_RNA) where: Base-Base interactions energy: -400.682 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.286 local terms energy: -130.496238 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -506.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.900792 (E_RNA) where: Base-Base interactions energy: -369.254 where: short stacking energy: -136.303 Base-Backbone interact. energy: -0.002 local terms energy: -137.644561 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -433.539155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.539155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.644602 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.360 local terms energy: -118.503375 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -584.756232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.850280 (E_RNA) where: Base-Base interactions energy: -419.963 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.009 local terms energy: -164.878108 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -52.271 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: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -593.571940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.571940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.847720 (E_RNA) where: Base-Base interactions energy: -426.306 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.000 local terms energy: -167.541083 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -51.710 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -582.864777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.864777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069728 (E_RNA) where: Base-Base interactions energy: -428.888 where: short stacking energy: -164.276 Base-Backbone interact. energy: -0.001 local terms energy: -154.180453 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -567.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.043691 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.031 local terms energy: -156.413617 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -563.878563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.091516 (E_RNA) where: Base-Base interactions energy: -414.633 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.122 local terms energy: -149.336366 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -556.096995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.096995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255656 (E_RNA) where: Base-Base interactions energy: -410.781 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.001 local terms energy: -149.628359 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.155 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -545.336967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.336967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.039747 (E_RNA) where: Base-Base interactions energy: -404.850 where: short stacking energy: -154.152 Base-Backbone interact. energy: 0.326 local terms energy: -141.515964 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -525.864639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.864639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439647 (E_RNA) where: Base-Base interactions energy: -382.976 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.002 local terms energy: -143.461403 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -47.468 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: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -452.446878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.446878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.110576 (E_RNA) where: Base-Base interactions energy: -326.089 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.244 local terms energy: -131.107356 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -533.794889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.794889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.005909 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -146.296 Base-Backbone interact. energy: -0.001 local terms energy: -133.019143 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -592.998247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.998247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.242520 (E_RNA) where: Base-Base interactions energy: -429.804 where: short stacking energy: -162.580 Base-Backbone interact. energy: -0.005 local terms energy: -163.434357 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -52.086 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: 6 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -593.211649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.211649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386237 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.000 local terms energy: -164.734296 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -577.016562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.016562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.267793 (E_RNA) where: Base-Base interactions energy: -412.193 where: short stacking energy: -158.953 Base-Backbone interact. energy: -0.016 local terms energy: -165.058709 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -51.202 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: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -564.967415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.967415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.046713 (E_RNA) where: Base-Base interactions energy: -418.963 where: short stacking energy: -157.133 Base-Backbone interact. energy: -0.001 local terms energy: -146.082958 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -48.011 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: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -569.420855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.709378 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -164.574 Base-Backbone interact. energy: -0.001 local terms energy: -149.677810 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -553.665963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.665963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.740335 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.002 local terms energy: -154.717487 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -543.447275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.778543 (E_RNA) where: Base-Base interactions energy: -398.480 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.014 local terms energy: -145.585975 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -527.503906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.503906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.282236 (E_RNA) where: Base-Base interactions energy: -399.251 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.025 local terms energy: -129.006010 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -453.192553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.192553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.279239 (E_RNA) where: Base-Base interactions energy: -326.376 where: short stacking energy: -118.890 Base-Backbone interact. energy: 1.083 local terms energy: -130.985638 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -520.600592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933208 (E_RNA) where: Base-Base interactions energy: -383.330 where: short stacking energy: -149.235 Base-Backbone interact. energy: -0.006 local terms energy: -141.597153 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -591.318677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.318677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.661624 (E_RNA) where: Base-Base interactions energy: -422.595 where: short stacking energy: -163.974 Base-Backbone interact. energy: -0.006 local terms energy: -169.061143 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -579.712075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.712075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.998915 (E_RNA) where: Base-Base interactions energy: -413.481 where: short stacking energy: -161.043 Base-Backbone interact. energy: -0.001 local terms energy: -166.517066 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -35.879 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -579.501808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.672089 (E_RNA) where: Base-Base interactions energy: -417.515 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.001 local terms energy: -162.155596 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -27.751 tors. eta vs tors. theta energy: -48.775 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: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -570.227535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.227535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418961 (E_RNA) where: Base-Base interactions energy: -418.083 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.005 local terms energy: -152.331010 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -50.939 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -555.375068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.375068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691353 (E_RNA) where: Base-Base interactions energy: -405.578 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.001 local terms energy: -156.369400 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.633 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.257 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -551.686492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.686492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.711313 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -149.899 Base-Backbone interact. energy: -0.001 local terms energy: -155.005709 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -517.153691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.153691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.518188 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -135.754 Base-Backbone interact. energy: -0.002 local terms energy: -137.184281 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -46.252 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -539.090530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.090530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785610 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.019 local terms energy: -139.574722 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -549.470906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.470906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.714606 (E_RNA) where: Base-Base interactions energy: -397.663 where: short stacking energy: -144.099 Base-Backbone interact. energy: -0.001 local terms energy: -152.049790 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.885 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: 10, replica: 7 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -438.528700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.528700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.949515 (E_RNA) where: Base-Base interactions energy: -320.160 where: short stacking energy: -121.855 Base-Backbone interact. energy: 1.064 local terms energy: -123.285840 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -591.031428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.031428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.633902 (E_RNA) where: Base-Base interactions energy: -424.653 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.050 local terms energy: -166.931055 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -582.303069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.303069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.445835 (E_RNA) where: Base-Base interactions energy: -425.252 where: short stacking energy: -162.470 Base-Backbone interact. energy: -0.000 local terms energy: -157.193135 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -49.079 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: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -579.619194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.619194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.855001 (E_RNA) where: Base-Base interactions energy: -420.323 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.001 local terms energy: -159.531036 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -48.062 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: 115 Temperature: 1.050000 Total energy: -562.517978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.095851 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.003 local terms energy: -153.908949 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -558.195699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.195699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.438994 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -152.969 Base-Backbone interact. energy: -0.216 local terms energy: -160.385027 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.073 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: 115 Temperature: 1.150000 Total energy: -544.650917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.415801 (E_RNA) where: Base-Base interactions energy: -400.798 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.576 local terms energy: -144.041723 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -48.076 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: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -549.156925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.156925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564854 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.012 local terms energy: -154.488710 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -49.620 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: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -556.704533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.704533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.068420 (E_RNA) where: Base-Base interactions energy: -407.327 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.003 local terms energy: -149.737653 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -525.539709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.539709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.936776 (E_RNA) where: Base-Base interactions energy: -379.901 where: short stacking energy: -145.520 Base-Backbone interact. energy: -0.002 local terms energy: -147.033822 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -436.744165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.744165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604241 (E_RNA) where: Base-Base interactions energy: -331.638 where: short stacking energy: -123.454 Base-Backbone interact. energy: -0.557 local terms energy: -111.634585 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -33.922 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -591.319084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.319084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.369072 (E_RNA) where: Base-Base interactions energy: -430.885 where: short stacking energy: -165.601 Base-Backbone interact. energy: -0.004 local terms energy: -160.480843 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -591.272993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.481371 (E_RNA) where: Base-Base interactions energy: -427.453 where: short stacking energy: -165.398 Base-Backbone interact. energy: -0.004 local terms energy: -164.023470 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -50.697 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: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -578.236418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.236418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.553773 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -156.619 Base-Backbone interact. energy: -0.001 local terms energy: -169.527021 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -51.141 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: 10 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -569.532692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.532692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.765855 (E_RNA) where: Base-Base interactions energy: -415.334 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.239 local terms energy: -154.192400 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -49.305 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -572.426818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.426818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.800842 (E_RNA) where: Base-Base interactions energy: -415.523 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.007 local terms energy: -157.270721 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.810 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: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -540.456213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.942583 (E_RNA) where: Base-Base interactions energy: -401.022 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.004 local terms energy: -139.916483 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -550.204646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.204646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.560660 (E_RNA) where: Base-Base interactions energy: -394.739 where: short stacking energy: -149.302 Base-Backbone interact. energy: -0.006 local terms energy: -155.816100 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -48.072 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: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -538.688925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.688925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163067 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.001 local terms energy: -147.278443 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -541.324203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.324203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.479000 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.001 local terms energy: -136.429520 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -460.250066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.250066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.234442 (E_RNA) where: Base-Base interactions energy: -350.964 where: short stacking energy: -129.706 Base-Backbone interact. energy: 2.267 local terms energy: -113.537860 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -27.560 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -38.967 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -592.968701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.968701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.461020 (E_RNA) where: Base-Base interactions energy: -428.645 where: short stacking energy: -161.973 Base-Backbone interact. energy: -0.002 local terms energy: -164.814506 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -52.834 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -593.639675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.639675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.763951 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.000 local terms energy: -170.788571 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -50.294 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: 2 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -579.298213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903772 (E_RNA) where: Base-Base interactions energy: -422.121 where: short stacking energy: -160.254 Base-Backbone interact. energy: -0.001 local terms energy: -157.781402 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -27.126 tors. eta vs tors. theta energy: -48.436 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -574.607192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956923 (E_RNA) where: Base-Base interactions energy: -421.845 where: short stacking energy: -163.541 Base-Backbone interact. energy: -0.240 local terms energy: -152.871540 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -559.499581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.499581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604955 (E_RNA) where: Base-Base interactions energy: -401.243 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.003 local terms energy: -158.438595 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -49.574 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -554.141758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.141758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.353042 (E_RNA) where: Base-Base interactions energy: -404.287 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.009 local terms energy: -150.057536 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -539.017046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.017046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.684446 (E_RNA) where: Base-Base interactions energy: -393.979 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.487 local terms energy: -145.217857 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -537.532199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.532199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.707674 (E_RNA) where: Base-Base interactions energy: -396.701 where: short stacking energy: -147.137 Base-Backbone interact. energy: 0.513 local terms energy: -142.852083 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -525.857368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.857368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.654997 (E_RNA) where: Base-Base interactions energy: -385.733 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.014 local terms energy: -140.907982 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -44.301 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: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -433.240735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.240735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.772194 (E_RNA) where: Base-Base interactions energy: -322.116 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.379 local terms energy: -113.277639 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -30.370 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -592.370031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.736492 (E_RNA) where: Base-Base interactions energy: -425.227 where: short stacking energy: -164.799 Base-Backbone interact. energy: -0.001 local terms energy: -167.508398 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.099 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: 1 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -583.148672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.148672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.462891 (E_RNA) where: Base-Base interactions energy: -419.150 where: short stacking energy: -158.656 Base-Backbone interact. energy: -0.002 local terms energy: -164.310582 where: bonds (distance) C4'-P energy: -32.023 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -48.575 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: 118 Temperature: 1.000000 Total energy: -577.976838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333462 (E_RNA) where: Base-Base interactions energy: -419.467 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.001 local terms energy: -158.865297 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -46.921 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -577.625411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.625411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.891979 (E_RNA) where: Base-Base interactions energy: -422.571 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.014 local terms energy: -155.307202 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -50.810 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -551.675104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.675104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.012195 (E_RNA) where: Base-Base interactions energy: -409.963 where: short stacking energy: -156.690 Base-Backbone interact. energy: -0.011 local terms energy: -142.037774 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -549.582078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.582078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.916777 (E_RNA) where: Base-Base interactions energy: -398.410 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.001 local terms energy: -152.822239 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -546.455568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.455568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016585 (E_RNA) where: Base-Base interactions energy: -399.270 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.002 local terms energy: -148.214623 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.561 (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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -534.076452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.076452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.723265 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -144.693 Base-Backbone interact. energy: -0.002 local terms energy: -146.850351 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -47.299 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: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -534.154614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.154614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581580 (E_RNA) where: Base-Base interactions energy: -400.986 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.031 local terms energy: -133.565401 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -458.635810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.635810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.493212 (E_RNA) where: Base-Base interactions energy: -338.335 where: short stacking energy: -115.874 Base-Backbone interact. energy: 0.924 local terms energy: -124.082007 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -591.342997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.342997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.454687 (E_RNA) where: Base-Base interactions energy: -427.359 where: short stacking energy: -167.479 Base-Backbone interact. energy: -0.413 local terms energy: -163.682639 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -587.659421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.659421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.117419 (E_RNA) where: Base-Base interactions energy: -417.859 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.001 local terms energy: -170.257106 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -51.356 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: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -579.868475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.868475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.182779 (E_RNA) where: Base-Base interactions energy: -430.438 where: short stacking energy: -166.134 Base-Backbone interact. energy: -0.045 local terms energy: -149.700252 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -559.235686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.235686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.586538 (E_RNA) where: Base-Base interactions energy: -412.351 where: short stacking energy: -152.904 Base-Backbone interact. energy: -0.001 local terms energy: -147.234520 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -49.049 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: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -540.745057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.745057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.970224 (E_RNA) where: Base-Base interactions energy: -394.114 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.038 local terms energy: -147.270318 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -559.992153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.992153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424855 (E_RNA) where: Base-Base interactions energy: -408.088 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.589 local terms energy: -152.262661 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -544.013318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.013318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.362355 (E_RNA) where: Base-Base interactions energy: -395.458 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.016 local terms energy: -148.888053 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -543.568565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.730347 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.005 local terms energy: -142.433441 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -46.928 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -531.333378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.333378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710392 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -146.216 Base-Backbone interact. energy: -0.325 local terms energy: -139.622133 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -45.171 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: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -444.694160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.694160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.066829 (E_RNA) where: Base-Base interactions energy: -332.543 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.518 local terms energy: -115.005774 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -32.721 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -587.726738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.726738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.976697 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -162.181654 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -583.766013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.766013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.245181 (E_RNA) where: Base-Base interactions energy: -419.039 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.000 local terms energy: -165.205544 where: bonds (distance) C4'-P energy: -32.106 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -574.066573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.066573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.364480 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -159.024 Base-Backbone interact. energy: -0.001 local terms energy: -158.994668 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -51.930 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -564.522164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.522164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689262 (E_RNA) where: Base-Base interactions energy: -405.816 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.007 local terms energy: -158.866591 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -52.281 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: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -570.873999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.263816 (E_RNA) where: Base-Base interactions energy: -418.129 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.006 local terms energy: -153.128366 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -51.782 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: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -543.883310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.092866 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.002 local terms energy: -136.799836 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -48.111 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -539.570563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329461 (E_RNA) where: Base-Base interactions energy: -395.610 where: short stacking energy: -146.800 Base-Backbone interact. energy: -0.006 local terms energy: -144.712711 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -47.826 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -526.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.316934 (E_RNA) where: Base-Base interactions energy: -396.770 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.003 local terms energy: -129.543838 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -524.236038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493778 (E_RNA) where: Base-Base interactions energy: -384.907 where: short stacking energy: -151.393 Base-Backbone interact. energy: -0.002 local terms energy: -139.584703 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -469.291410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.291410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.874252 (E_RNA) where: Base-Base interactions energy: -349.201 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.447 local terms energy: -123.225793 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 3.583 (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: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -586.557378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.557378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.671413 (E_RNA) where: Base-Base interactions energy: -423.461 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.002 local terms energy: -163.208169 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -49.210 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: 2 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -580.731270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.731270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077641 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.284 local terms energy: -158.224186 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -586.647049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.647049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205828 (E_RNA) where: Base-Base interactions energy: -422.976 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.001 local terms energy: -164.228864 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -50.308 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -566.683261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.683261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.995004 (E_RNA) where: Base-Base interactions energy: -405.406 where: short stacking energy: -153.690 Base-Backbone interact. energy: -0.015 local terms energy: -161.692973 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -565.750473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205721 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.078 local terms energy: -156.954938 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -559.694497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.694497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.961777 (E_RNA) where: Base-Base interactions energy: -413.633 where: short stacking energy: -156.899 Base-Backbone interact. energy: -0.001 local terms energy: -147.323602 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -549.431741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.431741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.809662 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.002 local terms energy: -143.744564 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -48.469 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: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -524.865172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.865172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.333984 (E_RNA) where: Base-Base interactions energy: -389.035 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.041 local terms energy: -136.258049 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -46.235 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -520.273955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.390320 (E_RNA) where: Base-Base interactions energy: -393.477 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.009 local terms energy: -126.904736 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -48.099 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -458.277184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.277184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.128211 (E_RNA) where: Base-Base interactions energy: -336.408 where: short stacking energy: -126.112 Base-Backbone interact. energy: 0.907 local terms energy: -124.433857 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -596.104627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.104627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.148117 (E_RNA) where: Base-Base interactions energy: -430.301 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.002 local terms energy: -165.844947 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -51.507 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: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -590.281987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.281987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.310918 (E_RNA) where: Base-Base interactions energy: -428.022 where: short stacking energy: -158.348 Base-Backbone interact. energy: -0.001 local terms energy: -162.287743 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -51.992 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -577.585577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.585577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820241 (E_RNA) where: Base-Base interactions energy: -416.266 where: short stacking energy: -156.885 Base-Backbone interact. energy: -0.005 local terms energy: -161.549919 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -51.854 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: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -570.601582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773570 (E_RNA) where: Base-Base interactions energy: -413.538 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.001 local terms energy: -157.234530 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -572.294447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.294447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.380552 (E_RNA) where: Base-Base interactions energy: -416.994 where: short stacking energy: -163.179 Base-Backbone interact. energy: 0.900 local terms energy: -157.219065 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -20.888 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -570.318616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.318616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599512 (E_RNA) where: Base-Base interactions energy: -411.500 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.004 local terms energy: -159.095464 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -50.795 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -548.870019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.997147 (E_RNA) where: Base-Base interactions energy: -409.410 where: short stacking energy: -156.817 Base-Backbone interact. energy: 0.774 local terms energy: -140.361532 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -48.252 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -533.707777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.707777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.302518 (E_RNA) where: Base-Base interactions energy: -384.470 where: short stacking energy: -150.162 Base-Backbone interact. energy: -0.607 local terms energy: -149.225622 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -46.975 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: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -512.431590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.431590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.903706 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -130.141 Base-Backbone interact. energy: -0.124 local terms energy: -142.093110 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -43.892 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: 7 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -456.814339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.814339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.607284 (E_RNA) where: Base-Base interactions energy: -339.046 where: short stacking energy: -115.903 Base-Backbone interact. energy: 0.572 local terms energy: -119.133755 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -35.120 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -594.169388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283970 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.003 local terms energy: -166.460995 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -49.888 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: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -588.569409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.569409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607146 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.000 local terms energy: -162.812491 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.542978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.542978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.722753 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.043 local terms energy: -160.279303 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -50.582 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: 6 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -566.784224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.784224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.190608 (E_RNA) where: Base-Base interactions energy: -405.644 where: short stacking energy: -155.489 Base-Backbone interact. energy: -0.156 local terms energy: -161.390215 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -48.068 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: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -569.076325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.351341 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.001 local terms energy: -158.273200 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -48.800 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: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -565.606101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.606101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867014 (E_RNA) where: Base-Base interactions energy: -406.403 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.691331 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -48.676 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -557.007279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.007279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139675 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.001 local terms energy: -152.681118 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.671 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: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -548.839169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.839169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.332639 (E_RNA) where: Base-Base interactions energy: -400.991 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.001 local terms energy: -148.340847 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -518.690641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.138759 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -143.948 Base-Backbone interact. energy: -0.004 local terms energy: -128.103593 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -45.864 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -442.371951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.371951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.313399 (E_RNA) where: Base-Base interactions energy: -324.035 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.292 local terms energy: -122.986352 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 4.941 (S_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: 124 Temperature: 0.900000 Total energy: -594.768085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.768085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.905871 (E_RNA) where: Base-Base interactions energy: -434.398 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.005 local terms energy: -160.502358 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.821 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -580.698627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.698627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.905483 (E_RNA) where: Base-Base interactions energy: -416.280 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.001 local terms energy: -164.624947 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -577.788811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.788811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.068176 (E_RNA) where: Base-Base interactions energy: -418.631 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.000 local terms energy: -159.436895 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -573.511531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.511531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684880 (E_RNA) where: Base-Base interactions energy: -425.687 where: short stacking energy: -166.231 Base-Backbone interact. energy: -0.001 local terms energy: -147.996352 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -51.858 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: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -565.732608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.732608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200700 (E_RNA) where: Base-Base interactions energy: -410.930 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.001 local terms energy: -155.977659 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -554.740942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.740942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534132 (E_RNA) where: Base-Base interactions energy: -401.807 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.244 local terms energy: -153.482798 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -533.904875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.904875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551017 (E_RNA) where: Base-Base interactions energy: -396.845 where: short stacking energy: -147.374 Base-Backbone interact. energy: -0.001 local terms energy: -137.704659 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -48.133 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: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -535.020317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.438135 (E_RNA) where: Base-Base interactions energy: -388.001 where: short stacking energy: -147.089 Base-Backbone interact. energy: -0.001 local terms energy: -147.436321 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -536.159756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.159756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.346306 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.575 local terms energy: -148.766060 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.887 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: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -436.398054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.398054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.786982 (E_RNA) where: Base-Base interactions energy: -339.966 where: short stacking energy: -117.638 Base-Backbone interact. energy: 1.631 local terms energy: -101.506195 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -590.656350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.656350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.745526 (E_RNA) where: Base-Base interactions energy: -423.292 where: short stacking energy: -161.217 Base-Backbone interact. energy: -0.590 local terms energy: -166.863268 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.009 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -581.353891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.687529 (E_RNA) where: Base-Base interactions energy: -420.129 where: short stacking energy: -163.386 Base-Backbone interact. energy: -0.596 local terms energy: -160.961815 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -577.868959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.868959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.208113 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -154.608 Base-Backbone interact. energy: -0.240 local terms energy: -165.707331 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -49.592 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: 125 Temperature: 1.050000 Total energy: -586.369457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.369457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.627780 (E_RNA) where: Base-Base interactions energy: -418.380 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.002 local terms energy: -168.246000 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.310 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -562.093965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.093965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.213764 (E_RNA) where: Base-Base interactions energy: -412.448 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.001 local terms energy: -150.606096 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -565.078928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.078928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.229972 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.002 local terms energy: -153.762324 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -47.978 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -532.510453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.510453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.946684 (E_RNA) where: Base-Base interactions energy: -383.270 where: short stacking energy: -140.786 Base-Backbone interact. energy: -0.001 local terms energy: -150.714761 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -46.320 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -544.774588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.774588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.177601 (E_RNA) where: Base-Base interactions energy: -398.396 where: short stacking energy: -144.847 Base-Backbone interact. energy: -0.003 local terms energy: -146.815744 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -49.972 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -527.611550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.611550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.176520 (E_RNA) where: Base-Base interactions energy: -394.190 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.004 local terms energy: -133.982840 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -464.219222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.219222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.879445 (E_RNA) where: Base-Base interactions energy: -345.177 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.087 local terms energy: -119.614859 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -585.091024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.091024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491390 (E_RNA) where: Base-Base interactions energy: -426.352 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.001 local terms energy: -159.137741 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -51.090 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: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -590.087236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.087236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.157335 (E_RNA) where: Base-Base interactions energy: -425.848 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.002 local terms energy: -164.307247 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -52.278 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -581.408842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.408842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.751650 (E_RNA) where: Base-Base interactions energy: -418.594 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.000 local terms energy: -163.262964 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -570.351184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.351184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.518009 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.001 local terms energy: -146.043866 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -46.666 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -566.783062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.783062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.006351 (E_RNA) where: Base-Base interactions energy: -409.905 where: short stacking energy: -156.826 Base-Backbone interact. energy: -0.004 local terms energy: -157.097921 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -52.314 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -558.339496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.339496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692802 (E_RNA) where: Base-Base interactions energy: -418.125 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.001 local terms energy: -140.978873 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -557.375433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.375433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.909034 (E_RNA) where: Base-Base interactions energy: -407.729 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.002 local terms energy: -150.178230 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -536.002845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561355 (E_RNA) where: Base-Base interactions energy: -393.908 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.046 local terms energy: -142.607711 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.734 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -522.853397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963148 (E_RNA) where: Base-Base interactions energy: -377.617 where: short stacking energy: -145.353 Base-Backbone interact. energy: -0.010 local terms energy: -146.335808 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -465.026507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.026507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.767868 (E_RNA) where: Base-Base interactions energy: -344.060 where: short stacking energy: -130.772 Base-Backbone interact. energy: -1.066 local terms energy: -120.641841 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -36.777 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -599.177227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.177227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.424052 (E_RNA) where: Base-Base interactions energy: -425.029 where: short stacking energy: -166.320 Base-Backbone interact. energy: -0.156 local terms energy: -174.238610 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -25.876 tors. eta vs tors. theta energy: -53.029 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: 127 Temperature: 0.950000 Total energy: -577.481336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.481336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052324 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.000 local terms energy: -165.197823 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -574.717531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.717531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062213 (E_RNA) where: Base-Base interactions energy: -414.383 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -160.678838 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -50.183 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: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -573.639442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.817585 (E_RNA) where: Base-Base interactions energy: -419.527 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.002 local terms energy: -154.288726 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -51.318 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -568.375220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.776589 (E_RNA) where: Base-Base interactions energy: -416.040 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.043 local terms energy: -152.694029 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -561.197544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.197544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.605474 (E_RNA) where: Base-Base interactions energy: -405.677 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.007 local terms energy: -157.396527 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -542.380390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625327 (E_RNA) where: Base-Base interactions energy: -394.741 where: short stacking energy: -146.335 Base-Backbone interact. energy: -0.240 local terms energy: -147.644197 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.487 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -544.570662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982180 (E_RNA) where: Base-Base interactions energy: -400.522 where: short stacking energy: -152.449 Base-Backbone interact. energy: -0.000 local terms energy: -144.459552 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.725 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -520.825689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.305932 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -154.225 Base-Backbone interact. energy: -0.010 local terms energy: -132.452421 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -49.998 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: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -471.301060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.301060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.421174 (E_RNA) where: Base-Base interactions energy: -356.846 where: short stacking energy: -129.926 Base-Backbone interact. energy: 0.449 local terms energy: -117.023619 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -588.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.607075 (E_RNA) where: Base-Base interactions energy: -428.164 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.001 local terms energy: -160.442155 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -582.686171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.686171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.009891 (E_RNA) where: Base-Base interactions energy: -413.683 where: short stacking energy: -157.206 Base-Backbone interact. energy: -0.239 local terms energy: -169.087794 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -52.549 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: 128 Temperature: 1.000000 Total energy: -581.506307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.506307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.844333 (E_RNA) where: Base-Base interactions energy: -416.892 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.001 local terms energy: -164.951609 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -50.099 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: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -571.128094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.128094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151666 (E_RNA) where: Base-Base interactions energy: -415.784 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.004 local terms energy: -155.363480 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.210 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: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -564.404388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.404388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.546634 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.001 local terms energy: -151.435917 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -46.791 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: 128 Temperature: 1.150000 Total energy: -562.815587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.815587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.009962 (E_RNA) where: Base-Base interactions energy: -412.510 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.017 local terms energy: -150.482221 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -50.841 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: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -546.141431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.389208 (E_RNA) where: Base-Base interactions energy: -393.378 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.001 local terms energy: -153.010375 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -527.664934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.664934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.453862 (E_RNA) where: Base-Base interactions energy: -392.392 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.001 local terms energy: -136.271828 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -12.650 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -524.514757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.514757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.760047 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -144.779 Base-Backbone interact. energy: -0.494 local terms energy: -133.203741 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -46.023 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: 10, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -477.472169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.472169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.953497 (E_RNA) where: Base-Base interactions energy: -357.613 where: short stacking energy: -123.183 Base-Backbone interact. energy: 4.087 local terms energy: -124.427445 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -34.838 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: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -588.775989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.227747 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.239 local terms energy: -168.096412 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -50.574 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -584.262786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.262786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.313187 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.000 local terms energy: -163.509298 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -572.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830613 (E_RNA) where: Base-Base interactions energy: -415.637 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.000 local terms energy: -157.193613 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -49.991 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: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -574.330141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.330141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.526405 (E_RNA) where: Base-Base interactions energy: -419.232 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.001 local terms energy: -155.557793 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -571.063490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.063490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.151243 (E_RNA) where: Base-Base interactions energy: -416.337 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.002 local terms energy: -154.812075 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -548.135009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.135009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.313295 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -151.558 Base-Backbone interact. energy: -0.643 local terms energy: -150.311020 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.064 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -553.010513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.010513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.271766 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.127 local terms energy: -141.867751 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -548.117841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.117841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.379542 (E_RNA) where: Base-Base interactions energy: -404.570 where: short stacking energy: -151.892 Base-Backbone interact. energy: -0.043 local terms energy: -143.766350 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -512.107455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664306 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.042 local terms energy: -127.123976 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -7.824 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -467.878462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.878462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.786422 (E_RNA) where: Base-Base interactions energy: -339.695 where: short stacking energy: -122.115 Base-Backbone interact. energy: -1.052 local terms energy: -128.039482 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -38.159 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: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -593.443390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.443390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.800598 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.000 local terms energy: -168.787220 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.546 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: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -588.464918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.464918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.601233 (E_RNA) where: Base-Base interactions energy: -425.522 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.009 local terms energy: -163.069411 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -49.477 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: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -577.137575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.137575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331346 (E_RNA) where: Base-Base interactions energy: -418.642 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.000 local terms energy: -159.886036 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -27.463 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -567.524556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.524556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.006894 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.001 local terms energy: -156.679194 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -28.466 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -559.773955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.773955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.946287 (E_RNA) where: Base-Base interactions energy: -402.735 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.003 local terms energy: -157.208336 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -557.964645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.206836 (E_RNA) where: Base-Base interactions energy: -409.893 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.001 local terms energy: -148.313178 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -528.314227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.314227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.024174 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -146.290 Base-Backbone interact. energy: -0.003 local terms energy: -134.747466 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -47.858 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -556.927188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.927188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294829 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.018 local terms energy: -157.810892 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -465.532311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.532311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083304 (E_RNA) where: Base-Base interactions energy: -347.543 where: short stacking energy: -128.438 Base-Backbone interact. energy: 1.110 local terms energy: -121.476073 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -493.931091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.931091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.937964 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -136.124 Base-Backbone interact. energy: -0.010 local terms energy: -134.153601 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -582.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.460153 (E_RNA) where: Base-Base interactions energy: -421.609 where: short stacking energy: -164.030 Base-Backbone interact. energy: -0.001 local terms energy: -161.850516 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -588.209371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.209371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.617010 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -167.373388 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -50.105 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: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -577.448317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.741898 (E_RNA) where: Base-Base interactions energy: -421.632 where: short stacking energy: -163.138 Base-Backbone interact. energy: -0.041 local terms energy: -157.067162 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -558.549605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.549605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.736400 (E_RNA) where: Base-Base interactions energy: -413.603 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.004 local terms energy: -145.129325 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -567.906368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.906368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.141141 (E_RNA) where: Base-Base interactions energy: -411.396 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.000 local terms energy: -157.239554 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -570.498655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.442512 (E_RNA) where: Base-Base interactions energy: -418.136 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.001 local terms energy: -153.305798 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -542.014209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.189698 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -150.950 Base-Backbone interact. energy: -0.122 local terms energy: -145.157459 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -48.260 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: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -521.345306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602374 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -146.494 Base-Backbone interact. energy: -0.001 local terms energy: -136.144863 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -44.690 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: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -483.117858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.117858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.748820 (E_RNA) where: Base-Base interactions energy: -358.425 where: short stacking energy: -130.920 Base-Backbone interact. energy: 0.373 local terms energy: -125.696687 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -38.920 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -496.597391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.597391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.887424 (E_RNA) where: Base-Base interactions energy: -380.840 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.619 local terms energy: -116.854531 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -588.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.355895 (E_RNA) where: Base-Base interactions energy: -424.313 where: short stacking energy: -160.545 Base-Backbone interact. energy: -0.003 local terms energy: -164.039877 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -48.025 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -578.756841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.756841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.968481 (E_RNA) where: Base-Base interactions energy: -418.493 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.004 local terms energy: -160.470898 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -575.857720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.857720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.211750 (E_RNA) where: Base-Base interactions energy: -412.409 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.000 local terms energy: -163.802829 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -48.981 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -573.028074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.028074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.210937 (E_RNA) where: Base-Base interactions energy: -419.581 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.250 local terms energy: -153.379739 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -569.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.969544 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.001 local terms energy: -150.091714 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -560.460555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.460555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.274633 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.123 local terms energy: -161.006867 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -547.178677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.178677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395056 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.042 local terms energy: -146.301492 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.110 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: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -524.512500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.512500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881330 (E_RNA) where: Base-Base interactions energy: -388.741 where: short stacking energy: -151.530 Base-Backbone interact. energy: -0.394 local terms energy: -135.746415 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -499.025008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.025008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.700978 (E_RNA) where: Base-Base interactions energy: -363.289 where: short stacking energy: -135.169 Base-Backbone interact. energy: -0.495 local terms energy: -137.533756 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -41.513 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -473.840903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.840903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.488731 (E_RNA) where: Base-Base interactions energy: -354.794 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.507 local terms energy: -119.187626 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -589.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.220431 (E_RNA) where: Base-Base interactions energy: -427.337 where: short stacking energy: -162.853 Base-Backbone interact. energy: -0.002 local terms energy: -162.881978 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -588.406250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.406250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.477483 (E_RNA) where: Base-Base interactions energy: -431.374 where: short stacking energy: -165.711 Base-Backbone interact. energy: -0.001 local terms energy: -157.102368 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -49.692 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: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -573.975548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.975548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.323074 (E_RNA) where: Base-Base interactions energy: -412.381 where: short stacking energy: -157.658 Base-Backbone interact. energy: -0.010 local terms energy: -161.932049 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -51.304 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: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -561.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.269003 (E_RNA) where: Base-Base interactions energy: -413.490 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.002 local terms energy: -148.776924 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -567.853963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.853963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.158199 (E_RNA) where: Base-Base interactions energy: -405.056 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.034 local terms energy: -163.067279 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -48.603 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: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -564.749113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.136653 (E_RNA) where: Base-Base interactions energy: -412.034 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.001 local terms energy: -153.101029 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -27.573 tors. eta vs tors. theta energy: -49.014 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: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -551.091576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.091576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504293 (E_RNA) where: Base-Base interactions energy: -404.735 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.001 local terms energy: -147.326256 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -527.487034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.487034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.638626 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -142.662 Base-Backbone interact. energy: -0.034 local terms energy: -146.868462 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -47.395 Dist. restrs. and SS energy: 1.152 (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: 133 Temperature: 1.300000 Total energy: -486.779136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.779136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.916894 (E_RNA) where: Base-Base interactions energy: -359.774 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.065 local terms energy: -128.297838 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -475.270440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.270440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.471331 (E_RNA) where: Base-Base interactions energy: -344.704 where: short stacking energy: -125.168 Base-Backbone interact. energy: 0.047 local terms energy: -131.814591 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -37.066 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -592.094409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.094409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.260567 (E_RNA) where: Base-Base interactions energy: -425.844 where: short stacking energy: -165.389 Base-Backbone interact. energy: -0.005 local terms energy: -166.411797 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -581.231124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.231124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.507193 (E_RNA) where: Base-Base interactions energy: -422.544 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.002 local terms energy: -158.960582 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.969 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -576.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.129057 (E_RNA) where: Base-Base interactions energy: -418.582 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.001 local terms energy: -158.545402 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -50.450 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: 134 Temperature: 1.050000 Total energy: -568.267250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.267250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.558404 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -151.876359 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -556.975650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.975650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.280368 (E_RNA) where: Base-Base interactions energy: -404.028 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.001 local terms energy: -153.251636 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -23.408 tors. eta vs tors. theta energy: -48.220 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -558.111550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.111550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.491908 (E_RNA) where: Base-Base interactions energy: -408.790 where: short stacking energy: -157.479 Base-Backbone interact. energy: 0.624 local terms energy: -150.325281 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -49.339 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: 134 Temperature: 1.200000 Total energy: -533.055659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.055659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367785 (E_RNA) where: Base-Base interactions energy: -392.678 where: short stacking energy: -144.510 Base-Backbone interact. energy: -0.004 local terms energy: -140.685059 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -531.328084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.627311 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -146.886 Base-Backbone interact. energy: -0.008 local terms energy: -133.155314 where: bonds (distance) C4'-P energy: -12.768 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -539.574096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.048209 (E_RNA) where: Base-Base interactions energy: -396.868 where: short stacking energy: -147.638 Base-Backbone interact. energy: -0.001 local terms energy: -143.179081 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -464.203903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.203903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.208789 (E_RNA) where: Base-Base interactions energy: -339.320 where: short stacking energy: -122.786 Base-Backbone interact. energy: 1.408 local terms energy: -129.296880 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -598.744675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.744675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.087011 (E_RNA) where: Base-Base interactions energy: -431.396 where: short stacking energy: -168.362 Base-Backbone interact. energy: -0.126 local terms energy: -167.564703 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -27.897 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -589.709629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.709629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.979754 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.000 local terms energy: -163.877024 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -52.243 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -576.713477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.713477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.089516 (E_RNA) where: Base-Base interactions energy: -412.253 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.001 local terms energy: -164.836118 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.529 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -570.410879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.410879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.804028 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -158.349 Base-Backbone interact. energy: -0.002 local terms energy: -157.087217 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -555.976454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.976454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.076455 (E_RNA) where: Base-Base interactions energy: -413.194 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.002 local terms energy: -142.881224 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -47.354 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: 8 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -555.845927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.946373 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.007 local terms energy: -155.434706 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.485 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -541.051079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.051079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504237 (E_RNA) where: Base-Base interactions energy: -401.144 where: short stacking energy: -153.327 Base-Backbone interact. energy: -0.026 local terms energy: -140.334374 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -47.406 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: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -541.836957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.836957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.393460 (E_RNA) where: Base-Base interactions energy: -403.393 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.011 local terms energy: -138.989220 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -526.299027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.299027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.726197 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.001 local terms energy: -128.052180 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -440.071994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.071994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.727541 (E_RNA) where: Base-Base interactions energy: -321.786 where: short stacking energy: -118.528 Base-Backbone interact. energy: 0.222 local terms energy: -123.163280 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -594.108698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.108698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.228098 (E_RNA) where: Base-Base interactions energy: -426.559 where: short stacking energy: -161.901 Base-Backbone interact. energy: 0.093 local terms energy: -167.761812 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.953 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -597.670980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.670980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.766006 (E_RNA) where: Base-Base interactions energy: -429.369 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.000 local terms energy: -168.396462 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -51.426 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: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -570.819095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.819095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.990928 (E_RNA) where: Base-Base interactions energy: -419.177 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.000 local terms energy: -151.813367 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -48.060 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: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -563.390955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.761631 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.043 local terms energy: -154.767267 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -565.453054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.453054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.833218 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.001 local terms energy: -152.990089 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -542.415656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.544565 (E_RNA) where: Base-Base interactions energy: -393.986 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.001 local terms energy: -148.557396 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.391 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -551.261974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.261974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.539942 (E_RNA) where: Base-Base interactions energy: -410.724 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.008 local terms energy: -140.807895 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -544.311004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.031251 (E_RNA) where: Base-Base interactions energy: -396.228 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.007 local terms energy: -148.796187 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -49.024 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -521.706903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.706903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.345785 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -148.266 Base-Backbone interact. energy: -0.006 local terms energy: -131.759609 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -464.364910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.364910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.209652 (E_RNA) where: Base-Base interactions energy: -339.018 where: short stacking energy: -121.074 Base-Backbone interact. energy: 2.724 local terms energy: -129.302323 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -595.421520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.682432 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -163.744 Base-Backbone interact. energy: -0.005 local terms energy: -172.771817 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -51.431 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: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -586.751011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.278479 (E_RNA) where: Base-Base interactions energy: -426.139 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.001 local terms energy: -161.138524 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -571.934617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.934617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.412518 (E_RNA) where: Base-Base interactions energy: -409.483 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.014 local terms energy: -162.915562 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -565.097389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.097389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.251518 (E_RNA) where: Base-Base interactions energy: -406.510 where: short stacking energy: -154.250 Base-Backbone interact. energy: -0.124 local terms energy: -158.765878 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -563.525748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.823873 (E_RNA) where: Base-Base interactions energy: -408.969 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.001 local terms energy: -154.854514 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -553.240539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.240539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.557859 (E_RNA) where: Base-Base interactions energy: -406.236 where: short stacking energy: -150.629 Base-Backbone interact. energy: -0.006 local terms energy: -147.315703 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -538.456366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.456366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.806221 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.000 local terms energy: -143.654140 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -532.815464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.815464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.112344 (E_RNA) where: Base-Base interactions energy: -388.789 where: short stacking energy: -149.673 Base-Backbone interact. energy: -0.009 local terms energy: -150.419065 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -523.990933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.990933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517654 (E_RNA) where: Base-Base interactions energy: -385.654 where: short stacking energy: -148.950 Base-Backbone interact. energy: -0.164 local terms energy: -138.700354 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -45.933 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: 10, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -467.788759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.788759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.302550 (E_RNA) where: Base-Base interactions energy: -337.863 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.528 local terms energy: -130.912038 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.474655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.474655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.592262 (E_RNA) where: Base-Base interactions energy: -422.203 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.240 local terms energy: -172.148465 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -29.312 tors. eta vs tors. theta energy: -51.136 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: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -584.448928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.106719 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.002 local terms energy: -165.152983 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -50.472 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: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -568.720935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.720935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022356 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -157.500 Base-Backbone interact. energy: -0.007 local terms energy: -155.873107 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -574.171189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.171189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231307 (E_RNA) where: Base-Base interactions energy: -422.161 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.011 local terms energy: -152.059611 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.292 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -556.106371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.353432 (E_RNA) where: Base-Base interactions energy: -406.410 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.003 local terms energy: -149.940906 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -50.104 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: 138 Temperature: 1.150000 Total energy: -547.579084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.579084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785516 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -144.360 Base-Backbone interact. energy: -0.012 local terms energy: -155.146096 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -48.554 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: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -550.987380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165386 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -148.837 Base-Backbone interact. energy: -0.016 local terms energy: -149.687367 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -542.729537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.729537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.349392 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.012 local terms energy: -145.789783 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -49.723 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -533.712761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.712761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063384 (E_RNA) where: Base-Base interactions energy: -401.733 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.002 local terms energy: -132.327982 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -7.752 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -47.768 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: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -465.737609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.737609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.923514 (E_RNA) where: Base-Base interactions energy: -345.263 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.193 local terms energy: -124.467523 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 4.186 (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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -592.446199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.446199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.596555 (E_RNA) where: Base-Base interactions energy: -425.493 where: short stacking energy: -164.009 Base-Backbone interact. energy: -0.007 local terms energy: -167.097154 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -52.288 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -589.437537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.437537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.663535 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -162.657 Base-Backbone interact. energy: -0.001 local terms energy: -169.536705 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -51.112 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: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -578.762104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.762104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.931487 (E_RNA) where: Base-Base interactions energy: -409.797 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.004 local terms energy: -169.131035 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -36.094 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -575.563874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.563874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.205174 (E_RNA) where: Base-Base interactions energy: -414.231 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.019 local terms energy: -161.955377 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -564.025978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.579283 (E_RNA) where: Base-Base interactions energy: -406.111 where: short stacking energy: -156.344 Base-Backbone interact. energy: -0.280 local terms energy: -158.188680 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -551.166262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.166262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.504177 (E_RNA) where: Base-Base interactions energy: -406.876 where: short stacking energy: -151.431 Base-Backbone interact. energy: -0.057 local terms energy: -144.570945 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -51.386 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: 139 Temperature: 1.200000 Total energy: -546.447031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.447031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.125472 (E_RNA) where: Base-Base interactions energy: -402.491 where: short stacking energy: -152.805 Base-Backbone interact. energy: 1.288 local terms energy: -145.922710 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -47.770 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -531.016708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.016708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532480 (E_RNA) where: Base-Base interactions energy: -381.681 where: short stacking energy: -142.464 Base-Backbone interact. energy: 0.336 local terms energy: -150.187921 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -47.481 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: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -531.853569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.853569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126083 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.106 local terms energy: -132.706024 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -48.466 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: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -450.292080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.292080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.141701 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -114.690 Base-Backbone interact. energy: -0.568 local terms energy: -128.648735 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -35.446 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -590.337087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.337087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.496353 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.001 local terms energy: -170.779073 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -26.496 tors. eta vs tors. theta energy: -52.636 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -587.735595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.735595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.062907 (E_RNA) where: Base-Base interactions energy: -422.604 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.681506 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -573.842831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.842831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.068242 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.002 local terms energy: -162.834871 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -571.898624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.898624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.096715 (E_RNA) where: Base-Base interactions energy: -414.599 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.005 local terms energy: -157.492909 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -48.321 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: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -572.879578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.879578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.549117 (E_RNA) where: Base-Base interactions energy: -412.882 where: short stacking energy: -153.364 Base-Backbone interact. energy: -0.028 local terms energy: -160.639580 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -50.253 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -545.498224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.498224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965950 (E_RNA) where: Base-Base interactions energy: -408.335 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.010 local terms energy: -137.627195 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -49.724 Dist. restrs. and SS energy: 0.468 (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: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -553.508054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.508054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721090 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.241 local terms energy: -144.856223 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -52.965 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: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -550.655707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.655707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.960297 (E_RNA) where: Base-Base interactions energy: -409.435 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.158 local terms energy: -141.367863 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -473.405177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.536735 (E_RNA) where: Base-Base interactions energy: -344.286 where: short stacking energy: -122.468 Base-Backbone interact. energy: 4.914 local terms energy: -135.886583 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -516.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.015235 (E_RNA) where: Base-Base interactions energy: -396.109 where: short stacking energy: -150.140 Base-Backbone interact. energy: -0.006 local terms energy: -123.635260 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -596.490288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.490288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.659187 (E_RNA) where: Base-Base interactions energy: -431.874 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.000 local terms energy: -164.785045 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -48.954 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: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -589.778442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.778442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.888679 (E_RNA) where: Base-Base interactions energy: -418.868 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.001 local terms energy: -171.439274 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.568 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -582.837243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.837243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.051796 (E_RNA) where: Base-Base interactions energy: -427.013 where: short stacking energy: -166.238 Base-Backbone interact. energy: -0.010 local terms energy: -156.028676 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -50.840 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: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -571.999300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.999300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507631 (E_RNA) where: Base-Base interactions energy: -418.360 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.001 local terms energy: -154.146674 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -573.431347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.726628 (E_RNA) where: Base-Base interactions energy: -420.404 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.002 local terms energy: -153.320301 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -557.143238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.143238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.474592 (E_RNA) where: Base-Base interactions energy: -406.075 where: short stacking energy: -151.269 Base-Backbone interact. energy: -0.003 local terms energy: -151.396942 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -52.007 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -536.459450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.459450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.230205 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -144.897 Base-Backbone interact. energy: -0.002 local terms energy: -153.642039 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -533.246766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.246766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.582389 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.124 local terms energy: -138.152461 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -477.366299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.366299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.103324 (E_RNA) where: Base-Base interactions energy: -355.897 where: short stacking energy: -130.603 Base-Backbone interact. energy: 1.980 local terms energy: -125.242893 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.056 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -525.738160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.738160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.366052 (E_RNA) where: Base-Base interactions energy: -380.213 where: short stacking energy: -139.575 Base-Backbone interact. energy: -0.001 local terms energy: -147.399718 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -595.882777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.882777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.082647 (E_RNA) where: Base-Base interactions energy: -437.817 where: short stacking energy: -171.733 Base-Backbone interact. energy: -0.001 local terms energy: -158.265277 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -50.436 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -593.602137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.602137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883464 (E_RNA) where: Base-Base interactions energy: -427.328 where: short stacking energy: -163.976 Base-Backbone interact. energy: -0.004 local terms energy: -166.552031 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -51.008 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -584.556764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.556764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740963 (E_RNA) where: Base-Base interactions energy: -424.388 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.001 local terms energy: -160.351755 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -574.994420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.994420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.269792 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -157.317 Base-Backbone interact. energy: -0.001 local terms energy: -156.749489 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -572.234558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.234558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.441344 (E_RNA) where: Base-Base interactions energy: -415.368 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.001 local terms energy: -157.072367 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -51.318 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: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -559.365533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.365533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.678307 (E_RNA) where: Base-Base interactions energy: -409.792 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.053 local terms energy: -149.832903 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -51.245 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -548.118219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.118219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489161 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.008 local terms energy: -144.790761 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -534.757623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.757623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.564740 (E_RNA) where: Base-Base interactions energy: -398.046 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.001 local terms energy: -137.518470 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -520.194421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.772427 (E_RNA) where: Base-Base interactions energy: -386.825 where: short stacking energy: -144.657 Base-Backbone interact. energy: -0.003 local terms energy: -137.964875 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -456.764748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.764748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.082845 (E_RNA) where: Base-Base interactions energy: -337.061 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.383 local terms energy: -120.909669 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.558 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -587.813064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.813064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.973487 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -166.244 Base-Backbone interact. energy: -0.002 local terms energy: -160.495364 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -50.435 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -594.196584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.196584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.265654 (E_RNA) where: Base-Base interactions energy: -431.130 where: short stacking energy: -167.033 Base-Backbone interact. energy: -0.000 local terms energy: -163.295505 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -35.296 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.069 (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: 143 Temperature: 1.000000 Total energy: -579.672295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.672295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.778203 (E_RNA) where: Base-Base interactions energy: -415.005 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.001 local terms energy: -164.771297 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -570.255342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.255342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348164 (E_RNA) where: Base-Base interactions energy: -406.551 where: short stacking energy: -159.775 Base-Backbone interact. energy: -0.004 local terms energy: -163.792775 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -51.015 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: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -570.575019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.575019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.227560 (E_RNA) where: Base-Base interactions energy: -411.767 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.156 local terms energy: -159.304239 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.747 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -563.059969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.059969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.506658 (E_RNA) where: Base-Base interactions energy: -409.785 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.002 local terms energy: -153.719244 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -50.170 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -545.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.021730 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -149.590 Base-Backbone interact. energy: 0.341 local terms energy: -152.303340 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -539.068483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.068483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.343036 (E_RNA) where: Base-Base interactions energy: -391.377 where: short stacking energy: -147.070 Base-Backbone interact. energy: -0.003 local terms energy: -150.235853 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -48.432 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -539.584994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.584994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938629 (E_RNA) where: Base-Base interactions energy: -393.974 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.002 local terms energy: -145.962344 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -50.433 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: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -460.500030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.500030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.892633 (E_RNA) where: Base-Base interactions energy: -341.749 where: short stacking energy: -123.437 Base-Backbone interact. energy: 0.276 local terms energy: -125.419083 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 6.393 (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: 9 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -597.974494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.974494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.206486 (E_RNA) where: Base-Base interactions energy: -423.889 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.004 local terms energy: -174.313772 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.632 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: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -593.655158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.655158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.022704 (E_RNA) where: Base-Base interactions energy: -425.309 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.122 local terms energy: -168.591568 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -35.462 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -578.712365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.712365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.865150 (E_RNA) where: Base-Base interactions energy: -419.736 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.005 local terms energy: -159.124075 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -20.041 tors. eta vs tors. theta energy: -51.438 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -568.576805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.576805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787446 (E_RNA) where: Base-Base interactions energy: -415.743 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.002 local terms energy: -153.042866 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.037 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: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -567.379719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.608257 (E_RNA) where: Base-Base interactions energy: -416.159 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.001 local terms energy: -151.448630 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -556.905330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.097744 (E_RNA) where: Base-Base interactions energy: -405.386 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.001 local terms energy: -151.711078 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.839 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: 144 Temperature: 1.200000 Total energy: -545.225538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.225538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.652908 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.021 local terms energy: -153.117863 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -545.137544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.137544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.689919 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -151.200 Base-Backbone interact. energy: -0.021 local terms energy: -147.411193 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -49.290 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -527.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.262756 (E_RNA) where: Base-Base interactions energy: -401.554 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.281 local terms energy: -126.543891 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -11.201 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -467.014901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.014901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.017242 (E_RNA) where: Base-Base interactions energy: -343.847 where: short stacking energy: -127.230 Base-Backbone interact. energy: -0.032 local terms energy: -127.138811 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -593.197915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.437687 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.000 local terms energy: -168.537606 where: bonds (distance) C4'-P energy: -29.845 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -50.697 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: 145 Temperature: 0.950000 Total energy: -591.195785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.195785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.260069 (E_RNA) where: Base-Base interactions energy: -421.783 where: short stacking energy: -165.000 Base-Backbone interact. energy: -0.001 local terms energy: -169.476843 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -35.371 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -51.671 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: 145 Temperature: 1.000000 Total energy: -574.913496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.913496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.385093 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -160.848 Base-Backbone interact. energy: -0.042 local terms energy: -154.061449 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -52.454 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -567.876483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.014490 (E_RNA) where: Base-Base interactions energy: -414.191 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.002 local terms energy: -153.821356 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -558.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687098 (E_RNA) where: Base-Base interactions energy: -400.140 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.003 local terms energy: -158.544522 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -51.143 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: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -544.251720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.251720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.557811 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.007 local terms energy: -142.703427 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.393 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -551.744822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.744822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.949272 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.007 local terms energy: -161.603856 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -546.710680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.710680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.959911 (E_RNA) where: Base-Base interactions energy: -400.233 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.001 local terms energy: -146.950143 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -538.248873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.248873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.707026 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -152.432 Base-Backbone interact. energy: -0.227 local terms energy: -147.137149 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -457.433111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.433111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.122735 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.923 local terms energy: -114.656625 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -599.755097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.755097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.908894 (E_RNA) where: Base-Base interactions energy: -428.000 where: short stacking energy: -165.976 Base-Backbone interact. energy: -0.000 local terms energy: -171.908585 where: bonds (distance) C4'-P energy: -33.848 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -51.099 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: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -589.453520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.453520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.670134 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -168.283 Base-Backbone interact. energy: 1.681 local terms energy: -159.499140 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.611 tors. eta vs tors. theta energy: -51.604 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: 4 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -587.564837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.564837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.851382 (E_RNA) where: Base-Base interactions energy: -426.274 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.576253 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -51.122 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: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -564.777720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.270171 (E_RNA) where: Base-Base interactions energy: -393.874 where: short stacking energy: -154.514 Base-Backbone interact. energy: -0.001 local terms energy: -171.395079 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -51.259 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -561.527090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.527090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.740386 (E_RNA) where: Base-Base interactions energy: -422.261 where: short stacking energy: -161.307 Base-Backbone interact. energy: 0.075 local terms energy: -144.069320 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -26.593 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -555.845804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.845804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011818 (E_RNA) where: Base-Base interactions energy: -408.404 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.008 local terms energy: -147.599631 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -50.226 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -540.412869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.412869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.397174 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -145.620 Base-Backbone interact. energy: -0.011 local terms energy: -150.958009 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -534.733584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.091667 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.031 local terms energy: -144.659348 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.148 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: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -529.844192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.844192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.087408 (E_RNA) where: Base-Base interactions energy: -393.322 where: short stacking energy: -148.960 Base-Backbone interact. energy: -0.311 local terms energy: -136.455084 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -50.100 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: 10, replica: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -466.365072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.365072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725531 (E_RNA) where: Base-Base interactions energy: -339.016 where: short stacking energy: -121.337 Base-Backbone interact. energy: 1.200 local terms energy: -132.970127 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -595.663115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.663115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.789166 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.000 local terms energy: -161.485337 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.738 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -586.703936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.703936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.037518 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.000 local terms energy: -160.385396 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -580.854054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.854054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287352 (E_RNA) where: Base-Base interactions energy: -415.698 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.001 local terms energy: -165.588376 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.653 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -50.831 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: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -571.771310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.821193 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.003 local terms energy: -162.011801 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -564.413148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.413148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873764 (E_RNA) where: Base-Base interactions energy: -413.738 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.009 local terms energy: -151.126342 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -562.317135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.317135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.699125 (E_RNA) where: Base-Base interactions energy: -405.330 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.004 local terms energy: -157.365034 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -48.073 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -536.679548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.679548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.823935 (E_RNA) where: Base-Base interactions energy: -394.461 where: short stacking energy: -148.834 Base-Backbone interact. energy: -0.241 local terms energy: -142.121856 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -535.925324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605863 (E_RNA) where: Base-Base interactions energy: -394.484 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.026 local terms energy: -142.095460 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -532.094301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.035686 (E_RNA) where: Base-Base interactions energy: -387.180 where: short stacking energy: -157.815 Base-Backbone interact. energy: 0.109 local terms energy: -145.964763 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -461.036198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.036198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.320782 (E_RNA) where: Base-Base interactions energy: -344.666 where: short stacking energy: -128.074 Base-Backbone interact. energy: 1.481 local terms energy: -124.040801 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -595.881954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.881954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.992392 (E_RNA) where: Base-Base interactions energy: -428.779 where: short stacking energy: -164.468 Base-Backbone interact. energy: -0.290 local terms energy: -166.923784 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -50.096 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: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -590.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.828594 (E_RNA) where: Base-Base interactions energy: -419.608 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.001 local terms energy: -171.220091 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -577.904835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.904835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937338 (E_RNA) where: Base-Base interactions energy: -420.033 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.902777 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -575.018674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.018674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.344840 (E_RNA) where: Base-Base interactions energy: -421.270 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.042 local terms energy: -154.033246 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -49.973 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: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -569.500825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.500825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547540 (E_RNA) where: Base-Base interactions energy: -409.336 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.210400 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -50.298 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: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -557.394998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.394998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.639164 (E_RNA) where: Base-Base interactions energy: -401.962 where: short stacking energy: -157.749 Base-Backbone interact. energy: 0.184 local terms energy: -155.861370 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -46.607 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: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -534.872453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.872453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530147 (E_RNA) where: Base-Base interactions energy: -386.942 where: short stacking energy: -144.236 Base-Backbone interact. energy: -0.010 local terms energy: -148.577647 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -45.076 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -538.680754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.058072 (E_RNA) where: Base-Base interactions energy: -396.321 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.240 local terms energy: -142.497398 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -47.509 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: 8 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -525.596848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.596848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.626492 (E_RNA) where: Base-Base interactions energy: -381.263 where: short stacking energy: -139.636 Base-Backbone interact. energy: -0.001 local terms energy: -145.362928 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -44.595 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -445.349726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.349726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.185941 (E_RNA) where: Base-Base interactions energy: -332.837 where: short stacking energy: -120.770 Base-Backbone interact. energy: 0.055 local terms energy: -117.403129 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -33.868 Dist. restrs. and SS energy: 4.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -599.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.679513 (E_RNA) where: Base-Base interactions energy: -427.620 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.001 local terms energy: -172.059041 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -48.741 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: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -589.846135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.177229 (E_RNA) where: Base-Base interactions energy: -429.047 where: short stacking energy: -167.501 Base-Backbone interact. energy: -0.002 local terms energy: -161.128930 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -51.348 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -586.027735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.027735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.364539 (E_RNA) where: Base-Base interactions energy: -418.391 where: short stacking energy: -163.435 Base-Backbone interact. energy: -0.000 local terms energy: -167.973538 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -49.371 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: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -577.184976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.184976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.438833 (E_RNA) where: Base-Base interactions energy: -420.232 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.003 local terms energy: -157.204344 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -571.633092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.633092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.010962 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -153.467 Base-Backbone interact. energy: -0.003 local terms energy: -161.887823 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -51.142 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -542.876148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.502135 (E_RNA) where: Base-Base interactions energy: -400.406 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.124 local terms energy: -143.029478 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -548.953789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.953789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512139 (E_RNA) where: Base-Base interactions energy: -404.225 where: short stacking energy: -158.765 Base-Backbone interact. energy: -0.040 local terms energy: -146.048829 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -536.908712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.908712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136458 (E_RNA) where: Base-Base interactions energy: -386.628 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.014 local terms energy: -150.495336 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -508.133308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.133308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.277311 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -137.261 Base-Backbone interact. energy: -0.849 local terms energy: -138.399866 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -475.592163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.592163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.000943 (E_RNA) where: Base-Base interactions energy: -344.662 where: short stacking energy: -129.943 Base-Backbone interact. energy: -0.709 local terms energy: -131.630552 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.598288 (E_RNA) where: Base-Base interactions energy: -429.257 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.000 local terms energy: -166.341083 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -51.258 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -585.475115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.475115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.698618 (E_RNA) where: Base-Base interactions energy: -425.559 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.000 local terms energy: -160.139050 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.298 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: 150 Temperature: 1.000000 Total energy: -577.372892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.649703 (E_RNA) where: Base-Base interactions energy: -420.937 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.003 local terms energy: -156.710390 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -50.266 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: 150 Temperature: 1.050000 Total energy: -575.443039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.443039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722390 (E_RNA) where: Base-Base interactions energy: -411.903 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.373 local terms energy: -163.446729 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -548.736859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.736859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.213071 (E_RNA) where: Base-Base interactions energy: -396.102 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.017 local terms energy: -153.094281 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -553.965974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.342395 (E_RNA) where: Base-Base interactions energy: -409.094 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.003 local terms energy: -145.246299 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -559.949617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.949617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.063431 (E_RNA) where: Base-Base interactions energy: -395.487 where: short stacking energy: -150.287 Base-Backbone interact. energy: -0.088 local terms energy: -164.488543 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.436 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -540.580905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.580905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.102436 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.032 local terms energy: -146.732047 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -508.136831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.136831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.276831 (E_RNA) where: Base-Base interactions energy: -372.096 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.174 local terms energy: -136.006938 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.168 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -472.689589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.693967 (E_RNA) where: Base-Base interactions energy: -349.562 where: short stacking energy: -127.373 Base-Backbone interact. energy: 0.986 local terms energy: -126.244314 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -38.917 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -591.064050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.064050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207869 (E_RNA) where: Base-Base interactions energy: -430.962 where: short stacking energy: -168.908 Base-Backbone interact. energy: -0.001 local terms energy: -160.245242 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -50.987 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: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -587.307020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.307020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.762909 (E_RNA) where: Base-Base interactions energy: -421.819 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.000 local terms energy: -165.943489 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -574.011636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.011636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.474405 (E_RNA) where: Base-Base interactions energy: -419.098 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -155.375906 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -50.352 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: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -564.036274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270786 (E_RNA) where: Base-Base interactions energy: -415.195 where: short stacking energy: -156.565 Base-Backbone interact. energy: 0.111 local terms energy: -149.187389 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -46.772 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: 151 Temperature: 1.100000 Total energy: -568.589839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.589839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723689 (E_RNA) where: Base-Base interactions energy: -417.268 where: short stacking energy: -164.221 Base-Backbone interact. energy: -0.001 local terms energy: -151.455296 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -560.593010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.593010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953228 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.001 local terms energy: -152.690314 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -51.612 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: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -547.847058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.847058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.726721 (E_RNA) where: Base-Base interactions energy: -403.926 where: short stacking energy: -154.452 Base-Backbone interact. energy: -0.001 local terms energy: -144.799172 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -530.860509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.860509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.692315 (E_RNA) where: Base-Base interactions energy: -386.287 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.015 local terms energy: -145.389951 where: bonds (distance) C4'-P energy: -23.753 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -512.665136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.120445 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -142.624 Base-Backbone interact. energy: -0.019 local terms energy: -132.258738 where: bonds (distance) C4'-P energy: -8.897 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -475.564003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.238559 (E_RNA) where: Base-Base interactions energy: -352.061 where: short stacking energy: -139.415 Base-Backbone interact. energy: 1.186 local terms energy: -127.802457 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 2.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -601.542546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.542546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.063346 (E_RNA) where: Base-Base interactions energy: -430.321 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.001 local terms energy: -171.741752 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -53.366 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -580.930618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.930618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.296725 (E_RNA) where: Base-Base interactions energy: -416.560 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.004 local terms energy: -165.658055 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.305 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -566.725833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.725833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.993433 (E_RNA) where: Base-Base interactions energy: -409.074 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.002 local terms energy: -157.917449 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.719 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: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -557.702351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.702351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881589 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.008 local terms energy: -148.981299 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -31.673 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -559.051570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.051570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205327 (E_RNA) where: Base-Base interactions energy: -408.271 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.004 local terms energy: -150.930249 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -49.974 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: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -552.212490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366851 (E_RNA) where: Base-Base interactions energy: -399.491 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.001 local terms energy: -152.875607 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -546.206257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.206257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.473320 (E_RNA) where: Base-Base interactions energy: -402.143 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.001 local terms energy: -144.328720 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.539 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: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -537.920964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.920964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.172044 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -142.774 Base-Backbone interact. energy: -0.248 local terms energy: -142.727504 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -538.816850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.816850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.327686 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -142.834 Base-Backbone interact. energy: -0.008 local terms energy: -149.491819 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -463.505712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.505712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.539114 (E_RNA) where: Base-Base interactions energy: -342.966 where: short stacking energy: -122.815 Base-Backbone interact. energy: 3.017 local terms energy: -127.889039 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -597.671167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.671167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.169466 (E_RNA) where: Base-Base interactions energy: -426.936 where: short stacking energy: -167.706 Base-Backbone interact. energy: -0.001 local terms energy: -171.232654 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -53.224 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -566.952903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196389 (E_RNA) where: Base-Base interactions energy: -412.990 where: short stacking energy: -154.867 Base-Backbone interact. energy: 1.335 local terms energy: -155.541290 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -581.623171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.623171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.805578 (E_RNA) where: Base-Base interactions energy: -419.876 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.001 local terms energy: -163.417403 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -564.109893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.109893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408802 (E_RNA) where: Base-Base interactions energy: -414.268 where: short stacking energy: -157.934 Base-Backbone interact. energy: -0.156 local terms energy: -149.984906 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -572.649643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.133876 (E_RNA) where: Base-Base interactions energy: -402.022 where: short stacking energy: -157.019 Base-Backbone interact. energy: -0.157 local terms energy: -170.954312 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -50.527 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -536.993801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.477300 (E_RNA) where: Base-Base interactions energy: -395.316 where: short stacking energy: -146.180 Base-Backbone interact. energy: -0.166 local terms energy: -141.995260 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -547.512659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929687 (E_RNA) where: Base-Base interactions energy: -402.530 where: short stacking energy: -152.255 Base-Backbone interact. energy: -0.002 local terms energy: -145.397888 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -48.031 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: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -545.241674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.800982 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -150.942 Base-Backbone interact. energy: 0.541 local terms energy: -153.091549 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.023 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: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -535.659921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.069645 (E_RNA) where: Base-Base interactions energy: -397.011 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.291 local terms energy: -138.768240 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -473.850793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.850793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.442974 (E_RNA) where: Base-Base interactions energy: -340.951 where: short stacking energy: -127.050 Base-Backbone interact. energy: 0.435 local terms energy: -135.947113 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -581.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083014 (E_RNA) where: Base-Base interactions energy: -422.438 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.005 local terms energy: -159.640234 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -584.090279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.090279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.275032 (E_RNA) where: Base-Base interactions energy: -418.740 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.125 local terms energy: -165.410312 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.064 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: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -573.736687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.736687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743989 (E_RNA) where: Base-Base interactions energy: -414.149 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.001 local terms energy: -159.593845 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -573.769570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.769570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.137159 (E_RNA) where: Base-Base interactions energy: -415.773 where: short stacking energy: -156.223 Base-Backbone interact. energy: -0.001 local terms energy: -158.363015 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -51.777 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: 6 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -563.068206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.773660 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.167 local terms energy: -167.758685 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.324 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: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -558.485758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.485758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.545381 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.042 local terms energy: -153.827926 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -47.946 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: 154 Temperature: 1.200000 Total energy: -552.759046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.759046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.320229 (E_RNA) where: Base-Base interactions energy: -400.267 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.239 local terms energy: -152.814150 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -48.830 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: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -543.245984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.245984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.602556 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.002 local terms energy: -137.473079 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -45.714 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -475.630332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.339631 (E_RNA) where: Base-Base interactions energy: -353.431 where: short stacking energy: -129.056 Base-Backbone interact. energy: 1.616 local terms energy: -126.937092 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -39.160 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -514.853661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.853661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628849 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -156.825 Base-Backbone interact. energy: 0.211 local terms energy: -116.878275 where: bonds (distance) C4'-P energy: -13.058 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -5.303 tors. eta vs tors. theta energy: -48.704 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -580.219800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.219800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386676 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.602 local terms energy: -164.420253 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.994 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: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -587.465107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.465107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699081 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -161.705 Base-Backbone interact. energy: -0.003 local terms energy: -168.033705 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -52.021 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -575.922922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.922922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.081395 (E_RNA) where: Base-Base interactions energy: -419.856 where: short stacking energy: -161.585 Base-Backbone interact. energy: -0.003 local terms energy: -156.222160 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -566.971112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.971112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175154 (E_RNA) where: Base-Base interactions energy: -411.092 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.001 local terms energy: -156.267108 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -558.954965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.954965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.478999 (E_RNA) where: Base-Base interactions energy: -408.979 where: short stacking energy: -158.281 Base-Backbone interact. energy: -0.003 local terms energy: -150.497165 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -557.847358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439827 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.001 local terms energy: -151.961732 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -49.504 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -538.303629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.303629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.819402 (E_RNA) where: Base-Base interactions energy: -406.898 where: short stacking energy: -150.653 Base-Backbone interact. energy: 0.033 local terms energy: -131.953871 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -49.778 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -479.508869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.508869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.893394 (E_RNA) where: Base-Base interactions energy: -345.627 where: short stacking energy: -130.482 Base-Backbone interact. energy: 0.471 local terms energy: -135.942889 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -39.996 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -534.705748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.705748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.745565 (E_RNA) where: Base-Base interactions energy: -388.057 where: short stacking energy: -145.721 Base-Backbone interact. energy: -0.001 local terms energy: -147.687996 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -529.801977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.801977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.466731 (E_RNA) where: Base-Base interactions energy: -384.210 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.004 local terms energy: -146.252918 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -45.620 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: 1, replica: 3 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -590.915608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.915608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.189546 (E_RNA) where: Base-Base interactions energy: -425.560 where: short stacking energy: -161.574 Base-Backbone interact. energy: 0.626 local terms energy: -166.255619 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.883 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -582.654186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.654186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.214638 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.003 local terms energy: -170.383232 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -49.955 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: 1 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -575.473074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.473074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.682331 (E_RNA) where: Base-Base interactions energy: -424.889 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.000 local terms energy: -150.793075 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -561.726771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.803632 (E_RNA) where: Base-Base interactions energy: -408.602 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.001 local terms energy: -153.437051 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -557.884041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.884041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.525466 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.001 local terms energy: -157.145343 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -553.175040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.175040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.335141 (E_RNA) where: Base-Base interactions energy: -398.359 where: short stacking energy: -145.984 Base-Backbone interact. energy: -0.003 local terms energy: -156.456303 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.483 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -476.483447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.483447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.158691 (E_RNA) where: Base-Base interactions energy: -352.387 where: short stacking energy: -123.680 Base-Backbone interact. energy: -0.227 local terms energy: -124.544995 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -35.283 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: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -539.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861815 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.161 local terms energy: -136.617641 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -525.846445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126034 (E_RNA) where: Base-Base interactions energy: -381.702 where: short stacking energy: -137.231 Base-Backbone interact. energy: -0.013 local terms energy: -144.411363 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -48.049 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: 5 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -520.031484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.031484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.427037 (E_RNA) where: Base-Base interactions energy: -386.005 where: short stacking energy: -143.444 Base-Backbone interact. energy: 1.315 local terms energy: -136.661862 where: bonds (distance) C4'-P energy: -13.239 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -588.973675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.973675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.081351 (E_RNA) where: Base-Base interactions energy: -423.958 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.003 local terms energy: -165.120082 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -50.619 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: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -580.551613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.551613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.821378 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -159.452 Base-Backbone interact. energy: -0.001 local terms energy: -165.438915 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -48.550 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: 9 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -566.211239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.211239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.346102 (E_RNA) where: Base-Base interactions energy: -410.035 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.000 local terms energy: -156.310686 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.570 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: 6 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -568.947815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.947815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.128018 (E_RNA) where: Base-Base interactions energy: -415.312 where: short stacking energy: -160.329 Base-Backbone interact. energy: -0.010 local terms energy: -153.806225 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.662 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: 10 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -555.295665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.295665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.702514 (E_RNA) where: Base-Base interactions energy: -406.526 where: short stacking energy: -156.436 Base-Backbone interact. energy: -0.005 local terms energy: -149.171728 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -546.521822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.521822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.633400 (E_RNA) where: Base-Base interactions energy: -392.564 where: short stacking energy: -150.079 Base-Backbone interact. energy: 0.163 local terms energy: -155.232088 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.904 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -496.466448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.466448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.377950 (E_RNA) where: Base-Base interactions energy: -354.397 where: short stacking energy: -122.292 Base-Backbone interact. energy: -0.809 local terms energy: -142.172223 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -526.506894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.506894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146165 (E_RNA) where: Base-Base interactions energy: -374.987 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.001 local terms energy: -152.158992 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -523.265292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.265292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.735830 (E_RNA) where: Base-Base interactions energy: -399.192 where: short stacking energy: -155.267 Base-Backbone interact. energy: 2.101 local terms energy: -126.644581 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -524.628498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.628498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106775 (E_RNA) where: Base-Base interactions energy: -386.001 where: short stacking energy: -145.701 Base-Backbone interact. energy: -0.587 local terms energy: -140.982213 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.463 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -589.238084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.238084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.384971 (E_RNA) where: Base-Base interactions energy: -423.407 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.004 local terms energy: -165.973668 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -49.521 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: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -587.960435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.960435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.234166 (E_RNA) where: Base-Base interactions energy: -426.561 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.003 local terms energy: -161.670060 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -580.460893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.460893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583731 (E_RNA) where: Base-Base interactions energy: -419.276 where: short stacking energy: -161.946 Base-Backbone interact. energy: -0.001 local terms energy: -161.306924 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -50.167 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -567.162341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.162341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501139 (E_RNA) where: Base-Base interactions energy: -422.932 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.001 local terms energy: -144.567754 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -50.208 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: 158 Temperature: 1.100000 Total energy: -571.218629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.270450 (E_RNA) where: Base-Base interactions energy: -413.952 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.003 local terms energy: -157.315825 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -50.188 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: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -557.906023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.269994 (E_RNA) where: Base-Base interactions energy: -400.646 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.007 local terms energy: -157.617377 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.845 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: 158 Temperature: 1.200000 Total energy: -544.954056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.148449 (E_RNA) where: Base-Base interactions energy: -409.067 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.177 local terms energy: -135.904245 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -472.795305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.795305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.499913 (E_RNA) where: Base-Base interactions energy: -355.887 where: short stacking energy: -132.036 Base-Backbone interact. energy: 4.247 local terms energy: -121.859668 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -35.348 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -527.822268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.822268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278933 (E_RNA) where: Base-Base interactions energy: -384.604 where: short stacking energy: -137.529 Base-Backbone interact. energy: -0.125 local terms energy: -143.549435 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -531.776293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064907 (E_RNA) where: Base-Base interactions energy: -393.046 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.288 local terms energy: -138.730893 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -47.590 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -594.570884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.570884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.013226 (E_RNA) where: Base-Base interactions energy: -427.461 where: short stacking energy: -168.572 Base-Backbone interact. energy: -0.001 local terms energy: -167.550551 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -575.403146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.492983 (E_RNA) where: Base-Base interactions energy: -421.048 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.000 local terms energy: -154.444371 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -50.271 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -583.607286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.607286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.973507 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -163.234 Base-Backbone interact. energy: -0.001 local terms energy: -157.928705 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -52.786 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: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -586.750163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.018327 (E_RNA) where: Base-Base interactions energy: -413.564 where: short stacking energy: -161.913 Base-Backbone interact. energy: -0.000 local terms energy: -174.565556 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -559.924430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.924430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.384084 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.001 local terms energy: -164.015332 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.724 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -554.025230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.025230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.068209 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -146.796 Base-Backbone interact. energy: -0.009 local terms energy: -154.193611 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -49.482 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -555.539315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.138327 (E_RNA) where: Base-Base interactions energy: -398.763 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.075 local terms energy: -157.300555 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -528.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.245822 (E_RNA) where: Base-Base interactions energy: -384.425 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.005 local terms energy: -144.815049 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -464.799204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.495437 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -122.181 Base-Backbone interact. energy: 0.995 local terms energy: -137.791563 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -523.583365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.175235 (E_RNA) where: Base-Base interactions energy: -385.363 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.002 local terms energy: -140.348237 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -584.519878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.519878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.705745 (E_RNA) where: Base-Base interactions energy: -423.630 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.003 local terms energy: -161.073373 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -51.957 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -582.944803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.944803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.319637 (E_RNA) where: Base-Base interactions energy: -420.608 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.001 local terms energy: -162.710147 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -575.614066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.614066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.843461 (E_RNA) where: Base-Base interactions energy: -415.880 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.003 local terms energy: -159.960556 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.676 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: 160 Temperature: 1.050000 Total energy: -578.410849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.986898 (E_RNA) where: Base-Base interactions energy: -419.316 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.001 local terms energy: -160.672688 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -553.870570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.870570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.174004 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -156.891 Base-Backbone interact. energy: -0.001 local terms energy: -154.137460 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -556.393319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.393319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.465593 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.078 local terms energy: -149.411151 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -531.691508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.691508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.921121 (E_RNA) where: Base-Base interactions energy: -391.125 where: short stacking energy: -143.148 Base-Backbone interact. energy: -0.103 local terms energy: -140.692307 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -43.133 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -550.211615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.104037 (E_RNA) where: Base-Base interactions energy: -405.714 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.001 local terms energy: -145.388586 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -50.371 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -524.076393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.076393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.524113 (E_RNA) where: Base-Base interactions energy: -378.176 where: short stacking energy: -141.552 Base-Backbone interact. energy: -0.007 local terms energy: -146.340569 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -46.797 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: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -457.158037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.158037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.677339 (E_RNA) where: Base-Base interactions energy: -356.411 where: short stacking energy: -129.731 Base-Backbone interact. energy: 0.910 local terms energy: -102.176216 where: bonds (distance) C4'-P energy: -4.902 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -22.559 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -38.115 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -590.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.329948 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -159.097 Base-Backbone interact. energy: -0.002 local terms energy: -170.540823 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -51.157 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: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -577.388804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.388804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.513582 (E_RNA) where: Base-Base interactions energy: -416.752 where: short stacking energy: -163.539 Base-Backbone interact. energy: -0.002 local terms energy: -160.759583 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.720 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: 9 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -576.060358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.599278 (E_RNA) where: Base-Base interactions energy: -413.243 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.001 local terms energy: -163.355050 where: bonds (distance) C4'-P energy: -27.624 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -571.080452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.239100 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.001 local terms energy: -156.511181 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -569.713834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.713834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.220482 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.002 local terms energy: -156.998111 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.170 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -557.697463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.697463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.229014 (E_RNA) where: Base-Base interactions energy: -397.495 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.023 local terms energy: -160.711275 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.941 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: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -536.855316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.855316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.978450 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -156.940 Base-Backbone interact. energy: -0.002 local terms energy: -142.718373 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -45.122 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -528.631456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.631456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.011858 (E_RNA) where: Base-Base interactions energy: -393.165 where: short stacking energy: -149.128 Base-Backbone interact. energy: -0.001 local terms energy: -135.845484 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -45.846 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -531.252664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.252664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.652629 (E_RNA) where: Base-Base interactions energy: -390.288 where: short stacking energy: -145.688 Base-Backbone interact. energy: -0.001 local terms energy: -141.363697 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -461.695001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.695001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.411386 (E_RNA) where: Base-Base interactions energy: -340.745 where: short stacking energy: -123.617 Base-Backbone interact. energy: -0.060 local terms energy: -127.606393 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 6.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -591.641799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.900362 (E_RNA) where: Base-Base interactions energy: -420.231 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.050 local terms energy: -171.619002 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -52.924 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -581.476028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.476028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.683938 (E_RNA) where: Base-Base interactions energy: -424.218 where: short stacking energy: -157.521 Base-Backbone interact. energy: -0.021 local terms energy: -157.444718 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -50.626 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: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -578.358837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.358837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.577421 (E_RNA) where: Base-Base interactions energy: -422.104 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.032 local terms energy: -156.441516 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -568.893004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.893004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.992495 (E_RNA) where: Base-Base interactions energy: -415.360 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.004 local terms energy: -153.628542 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.400 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: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -561.585893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810739 (E_RNA) where: Base-Base interactions energy: -406.644 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.001 local terms energy: -155.165129 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.516 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: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -552.514768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.514768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.737129 (E_RNA) where: Base-Base interactions energy: -401.439 where: short stacking energy: -153.567 Base-Backbone interact. energy: -0.000 local terms energy: -151.298026 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -49.256 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -546.501348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.501348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.167367 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.004 local terms energy: -140.047992 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -44.896 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: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -551.093023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.093023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.371131 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.238 local terms energy: -142.934960 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -541.498855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.420274 (E_RNA) where: Base-Base interactions energy: -389.319 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.033 local terms energy: -153.068409 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -48.714 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -461.956240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.956240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.802311 (E_RNA) where: Base-Base interactions energy: -326.098 where: short stacking energy: -121.513 Base-Backbone interact. energy: -0.209 local terms energy: -141.495834 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 5.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -590.584425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.584425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.810330 (E_RNA) where: Base-Base interactions energy: -428.916 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.001 local terms energy: -161.893620 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -48.770 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: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -585.165465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.165465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.361304 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -164.052 Base-Backbone interact. energy: -0.003 local terms energy: -163.910680 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -574.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.038016 (E_RNA) where: Base-Base interactions energy: -407.740 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.240 local terms energy: -167.057604 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -51.972 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: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -560.236927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.236927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.808700 (E_RNA) where: Base-Base interactions energy: -410.165 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.001 local terms energy: -150.642656 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.254 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: 5, replica: 9 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -556.494549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.494549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.972841 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.002 local terms energy: -159.083766 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.068 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: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -549.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191368 (E_RNA) where: Base-Base interactions energy: -394.422 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.000 local terms energy: -155.768608 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -47.695 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -553.751714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.168865 (E_RNA) where: Base-Base interactions energy: -410.451 where: short stacking energy: -158.626 Base-Backbone interact. energy: -0.315 local terms energy: -143.402492 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -48.723 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: 163 Temperature: 1.250000 Total energy: -547.095347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.456594 (E_RNA) where: Base-Base interactions energy: -404.116 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.002 local terms energy: -143.338597 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -46.546 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -546.545765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.545765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.071867 (E_RNA) where: Base-Base interactions energy: -403.294 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.004 local terms energy: -143.774786 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -49.208 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: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -460.684917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.684917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.361754 (E_RNA) where: Base-Base interactions energy: -350.160 where: short stacking energy: -122.428 Base-Backbone interact. energy: 0.256 local terms energy: -113.457572 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -592.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.728901 (E_RNA) where: Base-Base interactions energy: -423.865 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.008 local terms energy: -168.856029 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -51.022 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -577.860833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.860833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049204 (E_RNA) where: Base-Base interactions energy: -421.250 where: short stacking energy: -163.419 Base-Backbone interact. energy: -0.002 local terms energy: -156.796622 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -576.605279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.791471 (E_RNA) where: Base-Base interactions energy: -423.595 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.003 local terms energy: -153.193886 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -562.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.435375 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.126 local terms energy: -147.809809 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -557.180075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.180075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.602034 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.000 local terms energy: -159.648232 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -50.147 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: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -549.480395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.480395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.157104 (E_RNA) where: Base-Base interactions energy: -386.834 where: short stacking energy: -147.399 Base-Backbone interact. energy: -0.002 local terms energy: -163.320655 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -551.106175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.106175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.881094 (E_RNA) where: Base-Base interactions energy: -390.748 where: short stacking energy: -151.908 Base-Backbone interact. energy: -0.002 local terms energy: -161.131216 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -48.759 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: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -540.860333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.259351 (E_RNA) where: Base-Base interactions energy: -396.906 where: short stacking energy: -151.870 Base-Backbone interact. energy: -0.007 local terms energy: -144.346710 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -45.341 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: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -548.186164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.186164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922242 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.001 local terms energy: -147.062963 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -443.678713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.678713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.770888 (E_RNA) where: Base-Base interactions energy: -333.378 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.291 local terms energy: -111.722977 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -590.706474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.706474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160688 (E_RNA) where: Base-Base interactions energy: -425.409 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.001 local terms energy: -165.750041 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -581.388389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.388389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.769397 (E_RNA) where: Base-Base interactions energy: -423.639 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.000 local terms energy: -158.130407 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -51.322 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: 1 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -572.309577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.309577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507015 (E_RNA) where: Base-Base interactions energy: -428.677 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.076 local terms energy: -143.753942 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -573.859606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.975508 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.006 local terms energy: -154.523144 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -51.202 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: 6 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -566.540673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.540673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670160 (E_RNA) where: Base-Base interactions energy: -399.954 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.321 local terms energy: -166.395278 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -50.976 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: 165 Temperature: 1.150000 Total energy: -552.375455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.375455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.474566 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -152.602 Base-Backbone interact. energy: -0.001 local terms energy: -152.743897 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.129 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: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -546.774097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.774097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529530 (E_RNA) where: Base-Base interactions energy: -400.955 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.001 local terms energy: -146.573108 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -47.908 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: 8, replica: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -525.073108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.073108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326726 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -144.795 Base-Backbone interact. energy: 0.078 local terms energy: -138.919517 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -46.288 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: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -519.981342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.350786 (E_RNA) where: Base-Base interactions energy: -377.636 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.159 local terms energy: -142.555106 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -47.784 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -480.994510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.994510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.904078 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -129.921 Base-Backbone interact. energy: -0.428 local terms energy: -130.830237 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -40.868 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -588.413049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.413049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.540521 (E_RNA) where: Base-Base interactions energy: -426.881 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.134 local terms energy: -161.525988 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -586.368267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.402401 (E_RNA) where: Base-Base interactions energy: -421.242 where: short stacking energy: -159.676 Base-Backbone interact. energy: -0.082 local terms energy: -165.078420 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -50.222 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: 3, replica: 2 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -577.911918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.911918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.046482 (E_RNA) where: Base-Base interactions energy: -414.876 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.010 local terms energy: -163.160515 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -50.102 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: 166 Temperature: 1.050000 Total energy: -561.213184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.213184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.635471 (E_RNA) where: Base-Base interactions energy: -403.728 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.007 local terms energy: -158.835195 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -568.556235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.699514 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -158.873 Base-Backbone interact. energy: 0.333 local terms energy: -155.966308 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -51.230 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: 6 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -556.005323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332942 (E_RNA) where: Base-Base interactions energy: -415.111 where: short stacking energy: -161.903 Base-Backbone interact. energy: 0.800 local terms energy: -142.022329 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -45.227 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: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -546.213747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.213747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.630480 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.002 local terms energy: -142.266066 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -532.294358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.294358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723765 (E_RNA) where: Base-Base interactions energy: -395.609 where: short stacking energy: -148.671 Base-Backbone interact. energy: -0.000 local terms energy: -137.114461 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.898 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: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -473.405971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.405971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.194585 (E_RNA) where: Base-Base interactions energy: -349.382 where: short stacking energy: -121.994 Base-Backbone interact. energy: 0.265 local terms energy: -125.077685 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -38.252 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -508.477354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.477354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.614244 (E_RNA) where: Base-Base interactions energy: -387.957 where: short stacking energy: -147.354 Base-Backbone interact. energy: -0.009 local terms energy: -120.648122 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -47.298 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: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -588.197198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.434305 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -167.164 Base-Backbone interact. energy: -0.002 local terms energy: -159.655800 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -49.737 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: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -579.927440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.927440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.335326 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.001 local terms energy: -162.115507 where: bonds (distance) C4'-P energy: -31.484 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -50.731 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: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -572.162778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.162778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334932 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.000 local terms energy: -161.065358 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -47.880 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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -571.903508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.903508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.324953 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.159 local terms energy: -151.770213 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -47.361 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: 1 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -560.723256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.521628 (E_RNA) where: Base-Base interactions energy: -411.524 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.295 local terms energy: -149.702006 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -49.992 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: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -567.939197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.939197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.314099 (E_RNA) where: Base-Base interactions energy: -407.295 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.000 local terms energy: -161.018678 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -50.546 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: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -545.055017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.055017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.151525 (E_RNA) where: Base-Base interactions energy: -401.629 where: short stacking energy: -147.808 Base-Backbone interact. energy: -0.009 local terms energy: -144.115848 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -50.775 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -538.138435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.138435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824313 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.608174 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -468.239261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.239261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.810541 (E_RNA) where: Base-Base interactions energy: -344.638 where: short stacking energy: -122.105 Base-Backbone interact. energy: -0.519 local terms energy: -124.205773 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -519.415958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.415958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.310023 (E_RNA) where: Base-Base interactions energy: -381.953 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.001 local terms energy: -138.355744 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -585.366943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.366943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.806521 (E_RNA) where: Base-Base interactions energy: -428.396 where: short stacking energy: -162.929 Base-Backbone interact. energy: -0.000 local terms energy: -157.483129 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -577.777782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.953491 (E_RNA) where: Base-Base interactions energy: -420.247 where: short stacking energy: -156.250 Base-Backbone interact. energy: -0.000 local terms energy: -157.706534 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -50.972 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -575.175922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.175922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.553304 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -157.914 Base-Backbone interact. energy: -0.000 local terms energy: -159.397547 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -49.599 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -575.685578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.685578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.017071 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.005 local terms energy: -169.439216 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -50.144 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: 1 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -567.901709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.901709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591460 (E_RNA) where: Base-Base interactions energy: -413.895 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.001 local terms energy: -154.695385 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -50.267 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -567.000702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.000702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.117768 (E_RNA) where: Base-Base interactions energy: -418.760 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.000 local terms energy: -148.356857 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -24.479 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -535.171756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.264885 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -146.903 Base-Backbone interact. energy: -0.003 local terms energy: -140.646636 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -45.968 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: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -533.380222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.380222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.562639 (E_RNA) where: Base-Base interactions energy: -388.172 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.015 local terms energy: -145.375995 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -517.929951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.449638 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -132.178 Base-Backbone interact. energy: -0.157 local terms energy: -141.278129 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -43.289 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -472.004520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.004520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.631465 (E_RNA) where: Base-Base interactions energy: -352.449 where: short stacking energy: -133.161 Base-Backbone interact. energy: -0.692 local terms energy: -122.745031 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -592.980239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.980239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.060953 (E_RNA) where: Base-Base interactions energy: -429.751 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.000 local terms energy: -163.309611 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -577.866023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.866023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.147033 (E_RNA) where: Base-Base interactions energy: -417.602 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.009 local terms energy: -161.140164 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -572.261048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.261048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.349580 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.045 local terms energy: -159.992003 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -580.113784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.113784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.577819 (E_RNA) where: Base-Base interactions energy: -422.418 where: short stacking energy: -160.603 Base-Backbone interact. energy: -0.001 local terms energy: -158.158850 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -565.631917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.918044 (E_RNA) where: Base-Base interactions energy: -415.364 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.043 local terms energy: -150.511369 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.632 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: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -551.188604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.188604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.445148 (E_RNA) where: Base-Base interactions energy: -404.310 where: short stacking energy: -156.274 Base-Backbone interact. energy: -0.003 local terms energy: -148.190841 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -532.909791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.909791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302434 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -149.044 Base-Backbone interact. energy: -0.001 local terms energy: -131.553304 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -526.800787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496882 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -147.214 Base-Backbone interact. energy: 0.123 local terms energy: -137.794289 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -46.003 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -514.489081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915257 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -142.390 Base-Backbone interact. energy: -0.007 local terms energy: -139.478004 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -26.593 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -472.103560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.103560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.134145 (E_RNA) where: Base-Base interactions energy: -345.883 where: short stacking energy: -121.726 Base-Backbone interact. energy: 3.281 local terms energy: -130.532832 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -594.744327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.744327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.973918 (E_RNA) where: Base-Base interactions energy: -430.779 where: short stacking energy: -165.936 Base-Backbone interact. energy: -0.000 local terms energy: -164.881061 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -25.999 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -580.798601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.798601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.914940 (E_RNA) where: Base-Base interactions energy: -427.656 where: short stacking energy: -159.158 Base-Backbone interact. energy: -0.122 local terms energy: -154.268989 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -563.064774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.064774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.375997 (E_RNA) where: Base-Base interactions energy: -405.489 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.027 local terms energy: -157.860771 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -575.293445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.293445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621835 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.003 local terms energy: -159.799397 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -564.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426766 (E_RNA) where: Base-Base interactions energy: -412.578 where: short stacking energy: -154.169 Base-Backbone interact. energy: -0.002 local terms energy: -152.096146 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -554.714126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198191 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.017 local terms energy: -151.108343 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -48.586 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: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -534.006941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.312956 (E_RNA) where: Base-Base interactions energy: -400.831 where: short stacking energy: -149.862 Base-Backbone interact. energy: -0.001 local terms energy: -133.480592 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -47.061 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: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -527.743298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.743298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903459 (E_RNA) where: Base-Base interactions energy: -386.669 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.001 local terms energy: -141.233596 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -48.319 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: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -524.234825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.234825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.887437 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.000 local terms energy: -144.406990 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -464.514317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.077651 (E_RNA) where: Base-Base interactions energy: -338.269 where: short stacking energy: -123.585 Base-Backbone interact. energy: 0.469 local terms energy: -131.278209 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 4.563 (S_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: 171 Temperature: 0.900000 Total energy: -591.451488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.451488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.830367 (E_RNA) where: Base-Base interactions energy: -420.213 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.000 local terms energy: -171.837509 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -572.597472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.597472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.713206 (E_RNA) where: Base-Base interactions energy: -421.260 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.077 local terms energy: -151.376052 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -566.935909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.401941 (E_RNA) where: Base-Base interactions energy: -417.591 where: short stacking energy: -163.393 Base-Backbone interact. energy: -0.008 local terms energy: -149.802955 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -49.743 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -568.350032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.534795 (E_RNA) where: Base-Base interactions energy: -412.408 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.001 local terms energy: -156.682898 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -563.065404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.065404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.279937 (E_RNA) where: Base-Base interactions energy: -403.075 where: short stacking energy: -154.719 Base-Backbone interact. energy: -0.008 local terms energy: -160.741498 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -530.389779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.389779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.696337 (E_RNA) where: Base-Base interactions energy: -396.188 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.009 local terms energy: -135.534363 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.307 (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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -548.990192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.990192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.318508 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.025 local terms energy: -144.804791 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -538.985460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.985460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.267566 (E_RNA) where: Base-Base interactions energy: -395.397 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.645 local terms energy: -143.225721 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -522.132148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.132148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.411770 (E_RNA) where: Base-Base interactions energy: -396.657 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.002 local terms energy: -125.753516 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -39.649 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: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -471.061876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.061876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.919466 (E_RNA) where: Base-Base interactions energy: -345.540 where: short stacking energy: -128.045 Base-Backbone interact. energy: 2.734 local terms energy: -130.277932 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -39.131 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -578.660990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.660990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.681610 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -160.149 Base-Backbone interact. energy: -0.009 local terms energy: -158.291564 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -585.613169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.613169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.999314 (E_RNA) where: Base-Base interactions energy: -418.080 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.000 local terms energy: -167.918769 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -50.003 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: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -576.077363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.077363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.528872 (E_RNA) where: Base-Base interactions energy: -414.063 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.123 local terms energy: -162.342128 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -52.064 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: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -570.796330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.796330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.402477 (E_RNA) where: Base-Base interactions energy: -419.179 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.001 local terms energy: -152.223095 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -49.133 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -554.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.651177 (E_RNA) where: Base-Base interactions energy: -403.749 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.012 local terms energy: -150.943146 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -50.558 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -556.334545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614480 (E_RNA) where: Base-Base interactions energy: -411.322 where: short stacking energy: -156.091 Base-Backbone interact. energy: -0.001 local terms energy: -145.292264 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -547.551701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.551701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243041 (E_RNA) where: Base-Base interactions energy: -398.199 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.002 local terms energy: -150.042424 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -46.761 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -545.260880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.260880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487691 (E_RNA) where: Base-Base interactions energy: -404.730 where: short stacking energy: -154.712 Base-Backbone interact. energy: -0.029 local terms energy: -140.740087 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -44.732 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -488.791171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.791171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.627186 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -129.963 Base-Backbone interact. energy: 2.278 local terms energy: -114.332488 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -501.459756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.748401 (E_RNA) where: Base-Base interactions energy: -368.947 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.285 local terms energy: -132.516682 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -9.827 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -46.944 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -574.096208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.096208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.269624 (E_RNA) where: Base-Base interactions energy: -413.983 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.003 local terms energy: -160.283521 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.118 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: 173 Temperature: 0.950000 Total energy: -590.408835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.601083 (E_RNA) where: Base-Base interactions energy: -431.220 where: short stacking energy: -167.701 Base-Backbone interact. energy: -0.000 local terms energy: -160.377014 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -584.142131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.142131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.414598 (E_RNA) where: Base-Base interactions energy: -424.217 where: short stacking energy: -160.832 Base-Backbone interact. energy: -0.002 local terms energy: -160.241560 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.272 (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: 173 Temperature: 1.050000 Total energy: -563.659301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.972173 (E_RNA) where: Base-Base interactions energy: -419.189 where: short stacking energy: -159.513 Base-Backbone interact. energy: -0.002 local terms energy: -144.781905 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -562.313024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.542045 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.001 local terms energy: -147.998027 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -546.515219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.515219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737138 (E_RNA) where: Base-Base interactions energy: -402.629 where: short stacking energy: -150.206 Base-Backbone interact. energy: -0.007 local terms energy: -144.101419 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.332 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: 1 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -547.507137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.507137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122740 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -159.084 Base-Backbone interact. energy: -0.061 local terms energy: -139.253586 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -541.349243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717077 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -148.156 Base-Backbone interact. energy: -0.003 local terms energy: -155.541460 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -479.931298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.931298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.670263 (E_RNA) where: Base-Base interactions energy: -361.423 where: short stacking energy: -133.476 Base-Backbone interact. energy: 8.072 local terms energy: -128.702321 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -510.672257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.858627 (E_RNA) where: Base-Base interactions energy: -376.326 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.034 local terms energy: -135.498094 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -590.202292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.202292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.503257 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -163.298 Base-Backbone interact. energy: -0.008 local terms energy: -164.105395 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -594.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.497596 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -167.273 Base-Backbone interact. energy: -0.001 local terms energy: -167.887577 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -579.512251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.512251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.748623 (E_RNA) where: Base-Base interactions energy: -415.898 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.001 local terms energy: -166.936490 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -557.092346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.092346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.263105 (E_RNA) where: Base-Base interactions energy: -404.423 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.295 local terms energy: -152.545044 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -550.251667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.251667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.934703 (E_RNA) where: Base-Base interactions energy: -410.465 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.006 local terms energy: -140.464623 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -538.117911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.117911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.298616 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -144.048 Base-Backbone interact. energy: -0.021 local terms energy: -147.178167 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -563.013002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.468736 (E_RNA) where: Base-Base interactions energy: -407.443 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.003 local terms energy: -156.022512 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -50.176 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -546.433553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.433553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.765696 (E_RNA) where: Base-Base interactions energy: -395.430 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.009 local terms energy: -151.326982 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -50.873 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: 174 Temperature: 1.300000 Total energy: -540.271625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707604 (E_RNA) where: Base-Base interactions energy: -395.028 where: short stacking energy: -152.644 Base-Backbone interact. energy: -0.001 local terms energy: -146.679208 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -474.560862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.560862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.559934 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -131.365 Base-Backbone interact. energy: -1.628 local terms energy: -128.472905 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -591.922472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.922472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.000161 (E_RNA) where: Base-Base interactions energy: -424.764 where: short stacking energy: -165.437 Base-Backbone interact. energy: 1.017 local terms energy: -168.253071 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -51.105 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -584.205973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.205973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.374664 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.001 local terms energy: -163.209701 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -577.920161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.920161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.045868 (E_RNA) where: Base-Base interactions energy: -412.051 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.001 local terms energy: -165.994135 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -567.595557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.595557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999337 (E_RNA) where: Base-Base interactions energy: -411.455 where: short stacking energy: -153.582 Base-Backbone interact. energy: -0.005 local terms energy: -156.539984 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -553.076760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.076760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.147985 (E_RNA) where: Base-Base interactions energy: -401.718 where: short stacking energy: -153.668 Base-Backbone interact. energy: -0.010 local terms energy: -151.419961 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -50.251 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: 175 Temperature: 1.150000 Total energy: -550.611162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.611162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.862598 (E_RNA) where: Base-Base interactions energy: -402.304 where: short stacking energy: -149.459 Base-Backbone interact. energy: 0.157 local terms energy: -148.715533 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -51.191 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -536.044450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.044450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210307 (E_RNA) where: Base-Base interactions energy: -397.257 where: short stacking energy: -146.526 Base-Backbone interact. energy: -0.001 local terms energy: -139.634062 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -17.090 tors. eta vs tors. theta energy: -47.609 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -540.588206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.588206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.100996 (E_RNA) where: Base-Base interactions energy: -394.542 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.032 local terms energy: -146.527615 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -545.347958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.083433 (E_RNA) where: Base-Base interactions energy: -392.851 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.586 local terms energy: -152.646109 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -462.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.415951 (E_RNA) where: Base-Base interactions energy: -333.326 where: short stacking energy: -120.751 Base-Backbone interact. energy: 1.232 local terms energy: -131.322158 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -591.586192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.586192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725384 (E_RNA) where: Base-Base interactions energy: -427.662 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.002 local terms energy: -164.061734 where: bonds (distance) C4'-P energy: -32.247 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -50.968 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -585.804502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.804502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.963883 (E_RNA) where: Base-Base interactions energy: -414.406 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.240 local terms energy: -171.318322 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -585.128769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.128769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.586590 (E_RNA) where: Base-Base interactions energy: -417.280 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.000 local terms energy: -168.558785 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -579.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.387851 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -161.300 Base-Backbone interact. energy: -0.008 local terms energy: -154.835020 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.149 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: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -556.297929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759602 (E_RNA) where: Base-Base interactions energy: -407.641 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.002 local terms energy: -149.117113 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -47.223 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: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -547.948907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.394505 (E_RNA) where: Base-Base interactions energy: -402.414 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.006 local terms energy: -145.974867 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -49.167 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: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -540.836410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.836410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.395659 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.001 local terms energy: -142.626280 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -526.466241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.466241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.041475 (E_RNA) where: Base-Base interactions energy: -389.112 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.001 local terms energy: -138.997778 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.575 (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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -533.541921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.541921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.697660 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.001 local terms energy: -143.803745 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -454.802066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.802066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.605462 (E_RNA) where: Base-Base interactions energy: -342.246 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.623 local terms energy: -114.649807 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -590.013126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.013126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250334 (E_RNA) where: Base-Base interactions energy: -426.537 where: short stacking energy: -165.148 Base-Backbone interact. energy: -0.000 local terms energy: -163.713455 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -50.551 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -585.588807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.588807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734198 (E_RNA) where: Base-Base interactions energy: -419.770 where: short stacking energy: -161.272 Base-Backbone interact. energy: -0.042 local terms energy: -166.331468 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -27.275 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -581.298843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.298843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.410396 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.005 local terms energy: -166.181030 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -49.290 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -563.173777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447798 (E_RNA) where: Base-Base interactions energy: -408.783 where: short stacking energy: -153.714 Base-Backbone interact. energy: -0.000 local terms energy: -154.664063 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -536.795360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.795360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227233 (E_RNA) where: Base-Base interactions energy: -387.499 where: short stacking energy: -144.131 Base-Backbone interact. energy: -0.141 local terms energy: -149.587240 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -560.875800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.875800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056709 (E_RNA) where: Base-Base interactions energy: -412.759 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.007 local terms energy: -148.290394 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -546.239030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.239030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635814 (E_RNA) where: Base-Base interactions energy: -398.700 where: short stacking energy: -153.890 Base-Backbone interact. energy: -0.013 local terms energy: -147.923512 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -557.233760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.233760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509711 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -152.240 Base-Backbone interact. energy: -0.002 local terms energy: -150.819639 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -51.359 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -519.191133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.191133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563775 (E_RNA) where: Base-Base interactions energy: -392.162 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.054 local terms energy: -127.348432 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -476.325350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.325350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.637098 (E_RNA) where: Base-Base interactions energy: -361.477 where: short stacking energy: -130.989 Base-Backbone interact. energy: -0.762 local terms energy: -115.398755 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -587.852562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.852562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336975 (E_RNA) where: Base-Base interactions energy: -426.380 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.002 local terms energy: -161.955233 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.940 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -591.194095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.194095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.557970 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -167.001 Base-Backbone interact. energy: -0.001 local terms energy: -162.919647 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -573.500018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.500018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.915040 (E_RNA) where: Base-Base interactions energy: -415.703 where: short stacking energy: -161.580 Base-Backbone interact. energy: -0.042 local terms energy: -158.170797 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -49.656 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -566.424568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.424568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827160 (E_RNA) where: Base-Base interactions energy: -406.749 where: short stacking energy: -156.470 Base-Backbone interact. energy: -0.013 local terms energy: -160.065310 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -53.197 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: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -563.752791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.120048 (E_RNA) where: Base-Base interactions energy: -410.387 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.004 local terms energy: -153.729489 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -549.815705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343514 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -157.841 Base-Backbone interact. energy: 1.526 local terms energy: -143.061672 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -50.102 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -558.119046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.119046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.367518 (E_RNA) where: Base-Base interactions energy: -396.674 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.002 local terms energy: -161.691346 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -536.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.870411 (E_RNA) where: Base-Base interactions energy: -392.550 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.077 local terms energy: -144.243631 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -487.305116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.305116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.533636 (E_RNA) where: Base-Base interactions energy: -371.814 where: short stacking energy: -139.103 Base-Backbone interact. energy: 0.324 local terms energy: -117.182349 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -533.881834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.881834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.551589 (E_RNA) where: Base-Base interactions energy: -384.483 where: short stacking energy: -150.087 Base-Backbone interact. energy: -0.001 local terms energy: -151.067528 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -592.326910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.326910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508374 (E_RNA) where: Base-Base interactions energy: -431.349 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.002 local terms energy: -161.158007 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.509 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -584.842737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.842737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.998723 (E_RNA) where: Base-Base interactions energy: -422.003 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.002 local terms energy: -162.993640 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -52.742 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -579.985636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.520700 (E_RNA) where: Base-Base interactions energy: -415.987 where: short stacking energy: -165.400 Base-Backbone interact. energy: 0.311 local terms energy: -164.844779 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -49.974 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -570.222227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.222227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.284092 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -155.488 Base-Backbone interact. energy: 0.556 local terms energy: -156.864924 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -570.340823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.340823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.997388 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.003 local terms energy: -157.118688 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -52.420 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -564.144900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.144900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.294121 (E_RNA) where: Base-Base interactions energy: -405.961 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.001 local terms energy: -158.332711 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -566.721156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.721156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948530 (E_RNA) where: Base-Base interactions energy: -406.549 where: short stacking energy: -153.294 Base-Backbone interact. energy: -0.000 local terms energy: -160.399046 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -554.563156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.563156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.684508 (E_RNA) where: Base-Base interactions energy: -401.861 where: short stacking energy: -151.428 Base-Backbone interact. energy: 2.079 local terms energy: -154.902584 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -48.338 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: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -466.564803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.564803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.560480 (E_RNA) where: Base-Base interactions energy: -336.886 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.188 local terms energy: -131.483050 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -515.716686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.336291 (E_RNA) where: Base-Base interactions energy: -372.793 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.002 local terms energy: -143.541500 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -599.633273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.633273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.766501 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.010 local terms energy: -168.997150 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -580.849499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253692 (E_RNA) where: Base-Base interactions energy: -420.419 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.063 local terms energy: -160.771265 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -50.631 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -573.609219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.609219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.728191 (E_RNA) where: Base-Base interactions energy: -421.194 where: short stacking energy: -165.520 Base-Backbone interact. energy: -0.003 local terms energy: -152.530741 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -574.883620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.272148 (E_RNA) where: Base-Base interactions energy: -413.650 where: short stacking energy: -158.413 Base-Backbone interact. energy: -0.001 local terms energy: -161.620600 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.997 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: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -566.281032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.281032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.591452 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.001 local terms energy: -155.143489 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -562.338730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684004 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.021 local terms energy: -152.251102 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -540.163058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.163058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651114 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -154.008 Base-Backbone interact. energy: 1.274 local terms energy: -148.719668 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -47.928 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -546.276042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.276042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702623 (E_RNA) where: Base-Base interactions energy: -398.353 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.018 local terms energy: -148.331798 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -48.868 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: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -520.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697477 (E_RNA) where: Base-Base interactions energy: -392.338 where: short stacking energy: -153.134 Base-Backbone interact. energy: -0.222 local terms energy: -129.137245 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -467.166093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.166093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976675 (E_RNA) where: Base-Base interactions energy: -340.226 where: short stacking energy: -121.643 Base-Backbone interact. energy: -1.235 local terms energy: -127.516598 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -603.970211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.098026 (E_RNA) where: Base-Base interactions energy: -428.939 where: short stacking energy: -163.368 Base-Backbone interact. energy: -0.005 local terms energy: -175.153606 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -588.525394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.525394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625813 (E_RNA) where: Base-Base interactions energy: -432.745 where: short stacking energy: -166.455 Base-Backbone interact. energy: -0.001 local terms energy: -156.878306 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -51.806 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -576.550483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.550483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.769565 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -159.904904 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -578.491531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.491531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.678392 (E_RNA) where: Base-Base interactions energy: -417.658 where: short stacking energy: -155.377 Base-Backbone interact. energy: -0.122 local terms energy: -160.898718 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -564.267716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650450 (E_RNA) where: Base-Base interactions energy: -411.021 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.004 local terms energy: -153.624775 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -557.926199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.926199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.375866 (E_RNA) where: Base-Base interactions energy: -408.951 where: short stacking energy: -151.208 Base-Backbone interact. energy: -0.051 local terms energy: -149.373384 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -52.131 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: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -545.316960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.316960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.904725 (E_RNA) where: Base-Base interactions energy: -404.866 where: short stacking energy: -154.200 Base-Backbone interact. energy: 0.406 local terms energy: -141.444509 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -47.829 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: 8, replica: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -541.879674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.879674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.493801 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -151.537 Base-Backbone interact. energy: -0.004 local terms energy: -147.906813 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -49.693 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: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -531.293104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.293104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.087513 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.022 local terms energy: -147.311334 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -469.230917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.230917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.109610 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -128.702 Base-Backbone interact. energy: -1.375 local terms energy: -114.307295 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -587.940511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.940511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154024 (E_RNA) where: Base-Base interactions energy: -423.338 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.034 local terms energy: -165.815198 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -33.838 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -591.479435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.479435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590705 (E_RNA) where: Base-Base interactions energy: -425.574 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.002 local terms energy: -166.014984 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -35.819 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -52.867 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: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -576.533276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.533276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.747263 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.000 local terms energy: -157.484243 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.012 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: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -573.982590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.245705 (E_RNA) where: Base-Base interactions energy: -410.787 where: short stacking energy: -156.869 Base-Backbone interact. energy: 0.422 local terms energy: -163.880392 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -51.550 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -564.858158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.858158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.305429 (E_RNA) where: Base-Base interactions energy: -409.203 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.000 local terms energy: -156.101756 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -565.792456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.452434 (E_RNA) where: Base-Base interactions energy: -411.821 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.290 local terms energy: -155.469541 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -552.962343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403437 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.003 local terms energy: -149.422645 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -537.644406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.632188 (E_RNA) where: Base-Base interactions energy: -390.508 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.002 local terms energy: -148.122474 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -48.773 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -526.050046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.050046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.723519 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.003 local terms energy: -132.888495 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.638 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -450.966987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.966987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.988300 (E_RNA) where: Base-Base interactions energy: -332.885 where: short stacking energy: -120.921 Base-Backbone interact. energy: 0.045 local terms energy: -126.297184 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -584.373188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.373188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.657755 (E_RNA) where: Base-Base interactions energy: -418.120 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.001 local terms energy: -166.818736 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -51.867 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -584.585787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.585787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.855707 (E_RNA) where: Base-Base interactions energy: -424.246 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.002 local terms energy: -160.608027 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -50.636 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: 5 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -571.262582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.644195 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -155.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.081656 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -28.273 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.583 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -579.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.273894 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -161.672 Base-Backbone interact. energy: -0.003 local terms energy: -153.085210 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -562.282971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.612221 (E_RNA) where: Base-Base interactions energy: -420.315 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.001 local terms energy: -142.295459 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -50.631 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: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -561.893332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.893332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992935 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.322 local terms energy: -154.529836 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -52.845 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -557.053863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346780 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.002 local terms energy: -148.638286 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -50.927 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -540.883241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375360 (E_RNA) where: Base-Base interactions energy: -391.170 where: short stacking energy: -142.238 Base-Backbone interact. energy: -0.065 local terms energy: -150.140311 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -521.493412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.222556 (E_RNA) where: Base-Base interactions energy: -376.465 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.008 local terms energy: -145.750245 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -467.682345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.682345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.173304 (E_RNA) where: Base-Base interactions energy: -347.963 where: short stacking energy: -122.807 Base-Backbone interact. energy: 2.162 local terms energy: -122.371588 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -38.409 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -591.878445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.878445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.140624 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -159.044 Base-Backbone interact. energy: -0.002 local terms energy: -171.006904 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -50.665 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: 184 Temperature: 0.950000 Total energy: -583.513538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.513538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.572549 (E_RNA) where: Base-Base interactions energy: -424.672 where: short stacking energy: -157.062 Base-Backbone interact. energy: -0.002 local terms energy: -158.898735 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -589.995600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.995600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041096 (E_RNA) where: Base-Base interactions energy: -422.385 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.001 local terms energy: -167.654927 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.358 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: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -567.363881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.363881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.711368 (E_RNA) where: Base-Base interactions energy: -407.763 where: short stacking energy: -155.232 Base-Backbone interact. energy: -0.123 local terms energy: -159.825061 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -49.711 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: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -563.052147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.417451 (E_RNA) where: Base-Base interactions energy: -413.508 where: short stacking energy: -158.060 Base-Backbone interact. energy: -0.004 local terms energy: -149.905790 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -555.822751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.822751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.986456 (E_RNA) where: Base-Base interactions energy: -408.586 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.050 local terms energy: -147.350338 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -562.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.020512 (E_RNA) where: Base-Base interactions energy: -411.955 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.004 local terms energy: -151.060919 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -538.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.683390 (E_RNA) where: Base-Base interactions energy: -396.975 where: short stacking energy: -152.498 Base-Backbone interact. energy: -0.002 local terms energy: -141.705579 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -48.721 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: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -526.993660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.993660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.425534 (E_RNA) where: Base-Base interactions energy: -399.791 where: short stacking energy: -146.003 Base-Backbone interact. energy: -0.002 local terms energy: -127.633042 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -44.741 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: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -470.427061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.793318 (E_RNA) where: Base-Base interactions energy: -356.130 where: short stacking energy: -126.852 Base-Backbone interact. energy: 0.981 local terms energy: -116.568413 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -590.494084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.494084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981383 (E_RNA) where: Base-Base interactions energy: -426.698 where: short stacking energy: -164.126 Base-Backbone interact. energy: -0.001 local terms energy: -164.282858 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -584.583853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.583853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.752963 (E_RNA) where: Base-Base interactions energy: -425.021 where: short stacking energy: -165.423 Base-Backbone interact. energy: -0.001 local terms energy: -159.731648 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -573.504978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912054 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -157.651 Base-Backbone interact. energy: -0.000 local terms energy: -157.143428 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -571.914849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.914849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.191485 (E_RNA) where: Base-Base interactions energy: -410.257 where: short stacking energy: -156.241 Base-Backbone interact. energy: 0.214 local terms energy: -162.147858 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -562.526429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.526429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.534309 (E_RNA) where: Base-Base interactions energy: -408.288 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.009 local terms energy: -154.236843 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -561.629590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.629590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.192376 (E_RNA) where: Base-Base interactions energy: -419.118 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.012 local terms energy: -143.062988 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -544.634514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.634514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.883085 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.004 local terms energy: -145.111359 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.218 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -543.434445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.434445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.810057 (E_RNA) where: Base-Base interactions energy: -395.306 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.002 local terms energy: -148.501167 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -47.939 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -539.297842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.297842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.722130 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.042 local terms energy: -142.164789 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -50.217 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: 10, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -480.049153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.049153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.524081 (E_RNA) where: Base-Base interactions energy: -358.272 where: short stacking energy: -134.749 Base-Backbone interact. energy: -0.046 local terms energy: -124.206198 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -21.559 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -588.076608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.076608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.244322 (E_RNA) where: Base-Base interactions energy: -424.696 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.000 local terms energy: -163.547718 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -584.826128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.826128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.273080 (E_RNA) where: Base-Base interactions energy: -420.045 where: short stacking energy: -162.438 Base-Backbone interact. energy: 0.470 local terms energy: -165.698014 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.813 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -578.683047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.683047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.903531 (E_RNA) where: Base-Base interactions energy: -420.133 where: short stacking energy: -159.117 Base-Backbone interact. energy: -0.003 local terms energy: -158.767395 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -579.256472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.256472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603226 (E_RNA) where: Base-Base interactions energy: -423.080 where: short stacking energy: -158.928 Base-Backbone interact. energy: -0.001 local terms energy: -156.522128 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -47.202 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: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -557.722079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.722079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.827493 (E_RNA) where: Base-Base interactions energy: -404.009 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.001 local terms energy: -153.817028 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -48.713 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -558.409407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.409407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.404892 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -158.153 Base-Backbone interact. energy: -0.331 local terms energy: -154.065188 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -541.706348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.706348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.307687 (E_RNA) where: Base-Base interactions energy: -390.884 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.089 local terms energy: -151.335376 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -45.167 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -544.999119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.999119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.740557 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.122 local terms energy: -146.682877 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.175 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: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -527.950064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.950064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238539 (E_RNA) where: Base-Base interactions energy: -390.768 where: short stacking energy: -146.927 Base-Backbone interact. energy: -0.045 local terms energy: -137.425847 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -449.182334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.182334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.885764 (E_RNA) where: Base-Base interactions energy: -332.357 where: short stacking energy: -121.244 Base-Backbone interact. energy: -0.564 local terms energy: -118.346852 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -588.034993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.034993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.202652 (E_RNA) where: Base-Base interactions energy: -422.370 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.000 local terms energy: -165.832225 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -584.551094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.551094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.828674 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.122 local terms energy: -166.233752 where: bonds (distance) C4'-P energy: -28.350 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -586.404225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.404225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.872803 (E_RNA) where: Base-Base interactions energy: -417.941 where: short stacking energy: -163.487 Base-Backbone interact. energy: -0.122 local terms energy: -168.809719 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -50.670 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: 10 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -570.147252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.665006 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -159.599 Base-Backbone interact. energy: -0.005 local terms energy: -160.455235 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -562.656033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.656033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093657 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -154.164 Base-Backbone interact. energy: -0.042 local terms energy: -159.073292 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -559.433373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.433373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.889530 (E_RNA) where: Base-Base interactions energy: -405.066 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.003 local terms energy: -154.820733 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -559.696320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.696320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.975291 (E_RNA) where: Base-Base interactions energy: -408.808 where: short stacking energy: -157.197 Base-Backbone interact. energy: -0.003 local terms energy: -151.164655 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -47.674 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -544.208935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.208935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.435498 (E_RNA) where: Base-Base interactions energy: -404.946 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.592 local terms energy: -138.897364 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -46.868 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: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -533.411127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.411127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.045862 (E_RNA) where: Base-Base interactions energy: -384.856 where: short stacking energy: -145.187 Base-Backbone interact. energy: -0.025 local terms energy: -149.165169 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -446.261676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.261676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.102051 (E_RNA) where: Base-Base interactions energy: -328.472 where: short stacking energy: -123.039 Base-Backbone interact. energy: 1.340 local terms energy: -126.659604 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -600.588506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.588506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.763825 (E_RNA) where: Base-Base interactions energy: -426.168 where: short stacking energy: -160.257 Base-Backbone interact. energy: -0.000 local terms energy: -174.596129 where: bonds (distance) C4'-P energy: -32.427 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -51.032 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -581.916291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.158151 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.005 local terms energy: -166.740322 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -50.613 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: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -579.734272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.861224 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.270133 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -563.962813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.962813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178698 (E_RNA) where: Base-Base interactions energy: -407.128 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.000 local terms energy: -157.050823 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -557.825571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.146893 (E_RNA) where: Base-Base interactions energy: -405.863 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.002 local terms energy: -152.282098 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -549.079573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.079573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.159634 (E_RNA) where: Base-Base interactions energy: -400.935 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.019 local terms energy: -148.205273 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -48.742 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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -540.644730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.189531 (E_RNA) where: Base-Base interactions energy: -397.350 where: short stacking energy: -148.262 Base-Backbone interact. energy: -0.018 local terms energy: -143.821659 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -50.244 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: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -555.698679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948620 (E_RNA) where: Base-Base interactions energy: -401.354 where: short stacking energy: -150.660 Base-Backbone interact. energy: -0.003 local terms energy: -154.591142 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -48.490 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: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -519.208450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.208450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.707301 (E_RNA) where: Base-Base interactions energy: -382.790 where: short stacking energy: -143.474 Base-Backbone interact. energy: -0.008 local terms energy: -136.909675 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -441.827521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.827521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.037884 (E_RNA) where: Base-Base interactions energy: -320.095 where: short stacking energy: -117.658 Base-Backbone interact. energy: -1.323 local terms energy: -126.497224 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -594.774653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.774653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071959 (E_RNA) where: Base-Base interactions energy: -434.937 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.004 local terms energy: -160.130637 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -575.271326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.271326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.626828 (E_RNA) where: Base-Base interactions energy: -412.433 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.223 local terms energy: -162.971047 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -576.947554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.947554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295095 (E_RNA) where: Base-Base interactions energy: -412.226 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.012 local terms energy: -165.057195 where: bonds (distance) C4'-P energy: -30.855 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -570.213613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.213613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505297 (E_RNA) where: Base-Base interactions energy: -416.542 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.001 local terms energy: -153.962282 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -51.746 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: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -557.902482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.902482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.148172 (E_RNA) where: Base-Base interactions energy: -411.277 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.001 local terms energy: -146.870529 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -47.745 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -541.567445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.567445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.676595 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.001 local terms energy: -147.514061 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.462 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: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -537.416105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.416105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.573519 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -141.111 Base-Backbone interact. energy: -0.001 local terms energy: -149.676639 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -50.410 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -540.714398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.714398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528928 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -149.527 Base-Backbone interact. energy: -0.003 local terms energy: -148.608876 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.410 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -540.150100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.150100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525869 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -148.560 Base-Backbone interact. energy: -0.003 local terms energy: -149.097215 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -459.057501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.057501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.059545 (E_RNA) where: Base-Base interactions energy: -353.236 where: short stacking energy: -134.662 Base-Backbone interact. energy: -0.560 local terms energy: -108.264359 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -590.126541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.126541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.315353 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -164.447 Base-Backbone interact. energy: -0.001 local terms energy: -166.138941 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -585.190971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.190971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562765 (E_RNA) where: Base-Base interactions energy: -416.000 where: short stacking energy: -160.124 Base-Backbone interact. energy: 0.692 local terms energy: -170.255237 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -50.897 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: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -568.075132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.075132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387646 (E_RNA) where: Base-Base interactions energy: -418.469 where: short stacking energy: -159.918 Base-Backbone interact. energy: -0.239 local terms energy: -149.679634 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -573.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443275 (E_RNA) where: Base-Base interactions energy: -419.321 where: short stacking energy: -161.040 Base-Backbone interact. energy: -0.005 local terms energy: -154.117667 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -553.936084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.936084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370910 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -156.446 Base-Backbone interact. energy: -0.150 local terms energy: -144.140193 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.750 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: 6 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -556.995638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.096816 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.001 local terms energy: -152.934389 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -48.592 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: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -552.421948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.421948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602067 (E_RNA) where: Base-Base interactions energy: -395.148 where: short stacking energy: -149.408 Base-Backbone interact. energy: 0.293 local terms energy: -157.747296 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -535.373422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.373422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.673999 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.008 local terms energy: -137.505163 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -541.936469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485223 (E_RNA) where: Base-Base interactions energy: -392.140 where: short stacking energy: -145.278 Base-Backbone interact. energy: 0.157 local terms energy: -150.502218 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -472.128988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.128988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.312923 (E_RNA) where: Base-Base interactions energy: -338.748 where: short stacking energy: -123.536 Base-Backbone interact. energy: -0.276 local terms energy: -136.289188 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -587.838975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.838975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.194365 (E_RNA) where: Base-Base interactions energy: -419.554 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.122 local terms energy: -169.086350 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -584.751820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.751820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946057 (E_RNA) where: Base-Base interactions energy: -433.172 where: short stacking energy: -169.021 Base-Backbone interact. energy: -0.001 local terms energy: -151.772412 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.360 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: 10 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -585.812962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.812962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.186743 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -161.106 Base-Backbone interact. energy: -0.322 local terms energy: -166.928613 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.316 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -576.763757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.763757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.109793 (E_RNA) where: Base-Base interactions energy: -421.659 where: short stacking energy: -161.985 Base-Backbone interact. energy: -0.048 local terms energy: -155.402924 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -51.303 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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -551.400884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.400884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.916897 (E_RNA) where: Base-Base interactions energy: -405.376 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.002 local terms energy: -146.538882 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -544.375426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.705250 (E_RNA) where: Base-Base interactions energy: -404.170 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.008 local terms energy: -141.862991 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -46.535 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -559.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019821 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -155.480 Base-Backbone interact. energy: -0.310 local terms energy: -155.288250 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -541.930746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.930746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.271794 (E_RNA) where: Base-Base interactions energy: -393.804 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.001 local terms energy: -148.466189 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -48.647 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: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -520.620225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.620225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.734777 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.003 local terms energy: -142.776108 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -479.143871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.143871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.532496 (E_RNA) where: Base-Base interactions energy: -363.131 where: short stacking energy: -134.643 Base-Backbone interact. energy: -0.213 local terms energy: -117.699679 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -589.106586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.106586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.315822 (E_RNA) where: Base-Base interactions energy: -427.765 where: short stacking energy: -162.606 Base-Backbone interact. energy: -0.122 local terms energy: -161.428943 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -33.568 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -50.082 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: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -588.422997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705987 (E_RNA) where: Base-Base interactions energy: -421.351 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.122 local terms energy: -167.232887 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -584.396955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.396955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.985470 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -164.238 Base-Backbone interact. energy: -0.000 local terms energy: -160.612249 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -573.546853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.546853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.839367 (E_RNA) where: Base-Base interactions energy: -417.315 where: short stacking energy: -157.398 Base-Backbone interact. energy: -0.499 local terms energy: -156.024883 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -33.060 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -565.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.782384 (E_RNA) where: Base-Base interactions energy: -413.390 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.023 local terms energy: -152.369047 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -48.625 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: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -555.114579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.114579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459951 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.014 local terms energy: -151.259485 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -552.483547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918862 (E_RNA) where: Base-Base interactions energy: -406.800 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.004 local terms energy: -146.115573 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -534.329567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.329567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341568 (E_RNA) where: Base-Base interactions energy: -385.932 where: short stacking energy: -148.523 Base-Backbone interact. energy: -0.001 local terms energy: -149.407817 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -453.680428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.680428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.369062 (E_RNA) where: Base-Base interactions energy: -324.805 where: short stacking energy: -112.689 Base-Backbone interact. energy: 1.283 local terms energy: -130.846862 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.021 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -520.969561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970161 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -148.693 Base-Backbone interact. energy: -0.001 local terms energy: -131.856123 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -590.784295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.784295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.869471 (E_RNA) where: Base-Base interactions energy: -421.147 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.003 local terms energy: -169.719987 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -583.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.977821 (E_RNA) where: Base-Base interactions energy: -422.737 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.240654 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -586.829596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.829596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954181 (E_RNA) where: Base-Base interactions energy: -424.637 where: short stacking energy: -163.730 Base-Backbone interact. energy: -0.000 local terms energy: -162.316962 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -52.678 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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -565.780536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.328573 (E_RNA) where: Base-Base interactions energy: -416.470 where: short stacking energy: -161.524 Base-Backbone interact. energy: -0.013 local terms energy: -150.452785 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -564.700854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.700854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939338 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.002 local terms energy: -156.361337 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -50.840 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: 6 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -551.299241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.414518 (E_RNA) where: Base-Base interactions energy: -402.832 where: short stacking energy: -150.659 Base-Backbone interact. energy: -0.002 local terms energy: -148.581187 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -545.804580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.804580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.328686 (E_RNA) where: Base-Base interactions energy: -408.093 where: short stacking energy: -155.352 Base-Backbone interact. energy: -0.122 local terms energy: -138.113345 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -483.424743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939593 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -134.494 Base-Backbone interact. energy: 1.265 local terms energy: -131.568553 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -524.810535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.810535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.081065 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.213 local terms energy: -132.245386 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -538.000078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.568536 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.004 local terms energy: -135.971344 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -49.343 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: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -594.822221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.942134 (E_RNA) where: Base-Base interactions energy: -427.194 where: short stacking energy: -167.401 Base-Backbone interact. energy: -0.000 local terms energy: -167.747862 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -51.978 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: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -592.001744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.001744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.077237 (E_RNA) where: Base-Base interactions energy: -433.165 where: short stacking energy: -167.196 Base-Backbone interact. energy: -0.000 local terms energy: -158.911704 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.383 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -585.246128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.246128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.320639 (E_RNA) where: Base-Base interactions energy: -413.561 where: short stacking energy: -156.598 Base-Backbone interact. energy: -0.000 local terms energy: -171.759035 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -50.904 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -583.901996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.901996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.005400 (E_RNA) where: Base-Base interactions energy: -420.688 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.002 local terms energy: -164.235716 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -554.544417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.544417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.694003 (E_RNA) where: Base-Base interactions energy: -409.232 where: short stacking energy: -156.831 Base-Backbone interact. energy: -0.632 local terms energy: -144.830046 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.263 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: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -553.236269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.236269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530847 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.014 local terms energy: -148.888149 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -498.319778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.319778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.215266 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -132.628 Base-Backbone interact. energy: 2.158 local terms energy: -130.314682 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -528.206121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.206121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.648500 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.002 local terms energy: -145.316398 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -23.303 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -543.067490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.137760 (E_RNA) where: Base-Base interactions energy: -399.429 where: short stacking energy: -149.133 Base-Backbone interact. energy: -0.001 local terms energy: -143.708011 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -47.278 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: 10, replica: 5 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -515.507274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.507274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590320 (E_RNA) where: Base-Base interactions energy: -377.827 where: short stacking energy: -148.855 Base-Backbone interact. energy: -0.055 local terms energy: -141.708564 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -45.930 Dist. restrs. and SS energy: 4.083 (S_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: -594.110185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.110185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.390295 (E_RNA) where: Base-Base interactions energy: -427.878 where: short stacking energy: -164.478 Base-Backbone interact. energy: -0.002 local terms energy: -166.509806 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -586.947533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.947533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.293372 (E_RNA) where: Base-Base interactions energy: -421.864 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.005 local terms energy: -165.575152 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -49.437 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -583.238971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.238971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.565007 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.001 local terms energy: -156.495958 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -50.850 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -564.423136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.423136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.483134 (E_RNA) where: Base-Base interactions energy: -405.953 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.112 local terms energy: -158.418147 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -47.150 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -567.510455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.510455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037126 (E_RNA) where: Base-Base interactions energy: -407.644 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -162.795189 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -48.238 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -554.152868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.152868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.201289 (E_RNA) where: Base-Base interactions energy: -405.054 where: short stacking energy: -153.743 Base-Backbone interact. energy: 2.105 local terms energy: -151.622683 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -504.610637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.610637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697124 (E_RNA) where: Base-Base interactions energy: -372.493 where: short stacking energy: -136.498 Base-Backbone interact. energy: 5.301 local terms energy: -139.505305 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -43.016 Dist. restrs. and SS energy: 2.086 (S_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: 195 Temperature: 1.250000 Total energy: -544.760866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.139316 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -151.386 Base-Backbone interact. energy: -0.019 local terms energy: -142.831403 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -51.739 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -512.741540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.741540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.929473 (E_RNA) where: Base-Base interactions energy: -384.719 where: short stacking energy: -143.065 Base-Backbone interact. energy: -0.001 local terms energy: -128.209814 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -532.242835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.242835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.039314 (E_RNA) where: Base-Base interactions energy: -389.256 where: short stacking energy: -151.203 Base-Backbone interact. energy: -0.002 local terms energy: -143.780555 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -592.169708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.169708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.369917 (E_RNA) where: Base-Base interactions energy: -422.935 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.000 local terms energy: -169.434135 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -28.444 tors. eta vs tors. theta energy: -51.083 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -584.324411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.324411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806239 (E_RNA) where: Base-Base interactions energy: -423.599 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.001 local terms energy: -161.206646 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -36.380 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -51.177 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -572.090867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.090867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.229751 (E_RNA) where: Base-Base interactions energy: -410.618 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.002 local terms energy: -161.610060 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -48.717 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: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -576.702065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.702065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.872673 (E_RNA) where: Base-Base interactions energy: -419.389 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.000 local terms energy: -157.483746 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -563.343040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.517420 (E_RNA) where: Base-Base interactions energy: -400.211 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.003 local terms energy: -163.303033 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -552.064620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.064620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.323987 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.001 local terms energy: -146.238166 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -47.122 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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -542.513819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.513819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839668 (E_RNA) where: Base-Base interactions energy: -404.256 where: short stacking energy: -147.373 Base-Backbone interact. energy: -0.000 local terms energy: -138.583519 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -45.250 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: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -508.449890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.449890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014084 (E_RNA) where: Base-Base interactions energy: -377.225 where: short stacking energy: -139.645 Base-Backbone interact. energy: 1.623 local terms energy: -133.412102 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -40.910 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: 196 Temperature: 1.300000 Total energy: -535.110130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.110130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.445808 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -149.497 Base-Backbone interact. energy: -0.001 local terms energy: -139.508906 where: bonds (distance) C4'-P energy: -12.933 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -49.038 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -534.098536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.427237 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -144.638 Base-Backbone interact. energy: -0.002 local terms energy: -143.355965 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -589.965438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.965438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.167788 (E_RNA) where: Base-Base interactions energy: -419.683 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.000 local terms energy: -170.484032 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -50.932 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: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -588.646975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.646975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.717906 (E_RNA) where: Base-Base interactions energy: -428.689 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.010 local terms energy: -160.018868 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -26.154 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.400 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -575.968693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029557 (E_RNA) where: Base-Base interactions energy: -420.932 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.123 local terms energy: -154.974942 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -50.278 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: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -571.223182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.223182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.783344 (E_RNA) where: Base-Base interactions energy: -408.772 where: short stacking energy: -155.462 Base-Backbone interact. energy: -0.002 local terms energy: -163.009604 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -48.656 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: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -568.934720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.934720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.372141 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -162.598 Base-Backbone interact. energy: -0.001 local terms energy: -156.020791 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -552.916147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.916147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.027023 (E_RNA) where: Base-Base interactions energy: -398.411 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.001 local terms energy: -154.615904 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.473 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -543.587654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.587654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.869689 (E_RNA) where: Base-Base interactions energy: -392.559 where: short stacking energy: -146.027 Base-Backbone interact. energy: -0.125 local terms energy: -151.186091 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -538.392660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.392660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.914944 (E_RNA) where: Base-Base interactions energy: -397.849 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.049 local terms energy: -141.016565 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -496.661842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.661842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.036873 (E_RNA) where: Base-Base interactions energy: -369.727 where: short stacking energy: -141.018 Base-Backbone interact. energy: 1.336 local terms energy: -128.645791 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -516.527928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.876647 (E_RNA) where: Base-Base interactions energy: -380.586 where: short stacking energy: -144.094 Base-Backbone interact. energy: 0.066 local terms energy: -136.356445 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.512517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.512517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.754569 (E_RNA) where: Base-Base interactions energy: -432.996 where: short stacking energy: -168.884 Base-Backbone interact. energy: -0.002 local terms energy: -160.757251 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -35.621 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.479 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -580.246409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.246409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.348293 (E_RNA) where: Base-Base interactions energy: -420.137 where: short stacking energy: -158.195 Base-Backbone interact. energy: 0.404 local terms energy: -160.615761 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -579.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.680579 (E_RNA) where: Base-Base interactions energy: -414.022 where: short stacking energy: -158.594 Base-Backbone interact. energy: -0.005 local terms energy: -165.751407 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -573.695988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.695988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.911744 (E_RNA) where: Base-Base interactions energy: -416.635 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.575 local terms energy: -156.701288 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -51.192 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: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -568.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.567616 (E_RNA) where: Base-Base interactions energy: -412.870 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -155.695053 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -547.182918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.182918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.657794 (E_RNA) where: Base-Base interactions energy: -392.239 where: short stacking energy: -148.885 Base-Backbone interact. energy: -0.002 local terms energy: -155.417151 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -28.266 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -545.166102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.166102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164502 (E_RNA) where: Base-Base interactions energy: -392.640 where: short stacking energy: -155.281 Base-Backbone interact. energy: -0.005 local terms energy: -153.519282 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -540.050140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327355 (E_RNA) where: Base-Base interactions energy: -397.620 where: short stacking energy: -150.194 Base-Backbone interact. energy: 0.093 local terms energy: -142.800796 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -27.085 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -49.132 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: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -530.214152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.214152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753919 (E_RNA) where: Base-Base interactions energy: -383.664 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.345 local terms energy: -146.744594 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -477.753218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.753218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.221708 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -130.858 Base-Backbone interact. energy: 2.042 local terms energy: -127.222237 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -37.972 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: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -587.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.545890 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -162.186 Base-Backbone interact. energy: -0.001 local terms energy: -164.930788 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -27.298 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -584.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.713185 (E_RNA) where: Base-Base interactions energy: -415.112 where: short stacking energy: -157.311 Base-Backbone interact. energy: -0.005 local terms energy: -169.595928 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -50.622 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: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -581.364412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.610030 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.006 local terms energy: -161.630283 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -574.855081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.855081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.043238 (E_RNA) where: Base-Base interactions energy: -415.685 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.000 local terms energy: -159.357579 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -51.014 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: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -565.865199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919231 (E_RNA) where: Base-Base interactions energy: -411.110 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.001 local terms energy: -154.807498 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -48.685 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: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -558.049635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.523925 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.004 local terms energy: -151.207906 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -547.941735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765253 (E_RNA) where: Base-Base interactions energy: -398.210 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.001 local terms energy: -150.553986 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -530.383674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.383674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.206779 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.009 local terms energy: -140.525079 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -548.964494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.080890 (E_RNA) where: Base-Base interactions energy: -412.280 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.001 local terms energy: -136.800053 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -48.054 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: 10, replica: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -486.322864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.322864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.463748 (E_RNA) where: Base-Base interactions energy: -372.517 where: short stacking energy: -137.666 Base-Backbone interact. energy: 1.934 local terms energy: -117.881425 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -40.850 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -587.622601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.622601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.952914 (E_RNA) where: Base-Base interactions energy: -418.953 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.043 local terms energy: -169.385154 where: bonds (distance) C4'-P energy: -29.931 bonds (distance) P-C4' energy: -34.869 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -581.124430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.124430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.194635 (E_RNA) where: Base-Base interactions energy: -428.561 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.240 local terms energy: -152.393955 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -22.108 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -576.834455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.834455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.981268 (E_RNA) where: Base-Base interactions energy: -411.570 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.000 local terms energy: -165.410635 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -50.770 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: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.839905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.839905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.954884 (E_RNA) where: Base-Base interactions energy: -416.636 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.000 local terms energy: -159.318640 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -564.549856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.549856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.730878 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -156.746 Base-Backbone interact. energy: -0.002 local terms energy: -159.363803 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -33.423 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -550.255273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.255273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.604560 (E_RNA) where: Base-Base interactions energy: -399.941 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.001 local terms energy: -150.663072 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -549.866437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.483629 (E_RNA) where: Base-Base interactions energy: -401.648 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.002 local terms energy: -149.211413 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.617 (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: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -533.606503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.606503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.503147 (E_RNA) where: Base-Base interactions energy: -391.662 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.229 local terms energy: -142.611932 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -47.913 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: 9 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -515.157194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.822887 (E_RNA) where: Base-Base interactions energy: -383.726 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.006 local terms energy: -132.090793 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -471.175925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.175925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.548191 (E_RNA) where: Base-Base interactions energy: -337.903 where: short stacking energy: -125.328 Base-Backbone interact. energy: 2.828 local terms energy: -137.473479 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -583.258969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.258969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.383299 (E_RNA) where: Base-Base interactions energy: -423.640 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.001 local terms energy: -159.741697 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -578.245511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.245511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.848455 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -165.187 Base-Backbone interact. energy: -0.281 local terms energy: -162.465326 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -578.698185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.698185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.066561 (E_RNA) where: Base-Base interactions energy: -412.693 where: short stacking energy: -157.029 Base-Backbone interact. energy: -0.167 local terms energy: -166.206805 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -47.790 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: 201 Temperature: 1.050000 Total energy: -571.453342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.847828 (E_RNA) where: Base-Base interactions energy: -412.071 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.001 local terms energy: -159.775873 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -49.599 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: 201 Temperature: 1.100000 Total energy: -568.473645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.473645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.025139 (E_RNA) where: Base-Base interactions energy: -413.781 where: short stacking energy: -159.276 Base-Backbone interact. energy: -0.001 local terms energy: -155.242352 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -558.568185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214550 (E_RNA) where: Base-Base interactions energy: -405.959 where: short stacking energy: -152.936 Base-Backbone interact. energy: 0.240 local terms energy: -153.496174 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -538.915762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.915762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388417 (E_RNA) where: Base-Base interactions energy: -398.556 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.002 local terms energy: -140.830203 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -47.786 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: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -535.901939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.901939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.035668 (E_RNA) where: Base-Base interactions energy: -391.393 where: short stacking energy: -145.050 Base-Backbone interact. energy: -0.001 local terms energy: -144.641582 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -45.763 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: 201 Temperature: 1.300000 Total energy: -520.541034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.541034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.139857 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -145.054 Base-Backbone interact. energy: -0.002 local terms energy: -136.571751 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -46.886 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: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -485.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.990595 (E_RNA) where: Base-Base interactions energy: -354.958 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.047 local terms energy: -131.985025 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -587.576227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.576227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.742212 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.002 local terms energy: -169.888245 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -27.295 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -588.743823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.743823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.868746 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.001 local terms energy: -157.944408 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.888 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -581.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.335148 (E_RNA) where: Base-Base interactions energy: -420.238 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.001 local terms energy: -161.095542 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -579.387902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.387902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.581138 (E_RNA) where: Base-Base interactions energy: -421.672 where: short stacking energy: -162.431 Base-Backbone interact. energy: 0.337 local terms energy: -158.245921 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -570.896916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.896916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.275333 (E_RNA) where: Base-Base interactions energy: -412.869 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.001 local terms energy: -158.405534 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -49.960 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -555.546847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.546847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.877617 (E_RNA) where: Base-Base interactions energy: -405.576 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.001 local terms energy: -150.648635 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -51.192 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -546.615974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.615974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.205412 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -148.331 Base-Backbone interact. energy: -0.041 local terms energy: -144.942688 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -48.623 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: 8, replica: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -542.852481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.031927 (E_RNA) where: Base-Base interactions energy: -395.372 where: short stacking energy: -146.802 Base-Backbone interact. energy: -0.003 local terms energy: -147.657441 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -49.201 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: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -530.045535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.261523 (E_RNA) where: Base-Base interactions energy: -385.151 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.002 local terms energy: -146.108014 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -487.155311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.155311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.976181 (E_RNA) where: Base-Base interactions energy: -362.138 where: short stacking energy: -138.284 Base-Backbone interact. energy: 0.248 local terms energy: -126.086651 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -595.983412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.983412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049032 (E_RNA) where: Base-Base interactions energy: -429.750 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.001 local terms energy: -167.674403 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -577.362401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.362401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.552422 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -159.090 Base-Backbone interact. energy: -0.001 local terms energy: -157.575762 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -50.484 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: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -579.706193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.706193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.984362 (E_RNA) where: Base-Base interactions energy: -420.193 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.001 local terms energy: -159.791054 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -567.325486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.325486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.842838 (E_RNA) where: Base-Base interactions energy: -412.710 where: short stacking energy: -157.961 Base-Backbone interact. energy: -0.007 local terms energy: -155.125795 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -51.504 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -560.715210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.715210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.056161 (E_RNA) where: Base-Base interactions energy: -409.886 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.002 local terms energy: -151.167788 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -562.911196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.911196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.349490 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.050 local terms energy: -151.436622 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -50.968 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -551.143451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.143451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.480495 (E_RNA) where: Base-Base interactions energy: -404.422 where: short stacking energy: -152.415 Base-Backbone interact. energy: -0.000 local terms energy: -147.058519 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -48.898 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: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -549.471710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.471710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.508043 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -160.474 Base-Backbone interact. energy: -0.001 local terms energy: -135.304074 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -49.598 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: 9, replica: 9 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -548.451476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.851504 (E_RNA) where: Base-Base interactions energy: -403.053 where: short stacking energy: -153.698 Base-Backbone interact. energy: -0.049 local terms energy: -145.748997 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -481.827121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.827121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.009816 (E_RNA) where: Base-Base interactions energy: -355.731 where: short stacking energy: -129.826 Base-Backbone interact. energy: 0.096 local terms energy: -128.374463 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -587.411110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.411110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.629895 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.001 local terms energy: -162.217308 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.977 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -587.609974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.609974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.690781 (E_RNA) where: Base-Base interactions energy: -423.470 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.000 local terms energy: -164.220393 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -48.990 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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.544319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.028970 (E_RNA) where: Base-Base interactions energy: -426.767 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.002 local terms energy: -153.259165 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -574.026750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.026750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.404900 (E_RNA) where: Base-Base interactions energy: -426.063 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.001 local terms energy: -148.341001 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -558.850183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.274888 (E_RNA) where: Base-Base interactions energy: -409.378 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.028 local terms energy: -151.030006 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -553.053812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.488845 (E_RNA) where: Base-Base interactions energy: -409.231 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.005 local terms energy: -144.501118 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -536.324801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.324801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132280 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -148.395 Base-Backbone interact. energy: -0.008 local terms energy: -144.495774 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -47.358 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -540.852833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.368246 (E_RNA) where: Base-Base interactions energy: -388.884 where: short stacking energy: -150.694 Base-Backbone interact. energy: 0.293 local terms energy: -152.778052 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -45.739 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -538.036342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.036342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.598448 (E_RNA) where: Base-Base interactions energy: -399.746 where: short stacking energy: -149.163 Base-Backbone interact. energy: -0.001 local terms energy: -138.851356 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -485.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.134569 (E_RNA) where: Base-Base interactions energy: -359.760 where: short stacking energy: -129.337 Base-Backbone interact. energy: 0.251 local terms energy: -126.626036 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -40.451 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -591.811223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.811223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.846839 (E_RNA) where: Base-Base interactions energy: -424.451 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.001 local terms energy: -167.394836 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -584.984595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192779 (E_RNA) where: Base-Base interactions energy: -426.335 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.001 local terms energy: -158.856806 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -569.812975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.812975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.112725 (E_RNA) where: Base-Base interactions energy: -421.352 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.003 local terms energy: -148.758274 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -560.289207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.289207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.462648 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -155.785 Base-Backbone interact. energy: -0.221 local terms energy: -151.187568 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -49.714 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: 6 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -568.896933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.896933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.997938 (E_RNA) where: Base-Base interactions energy: -417.895 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.122 local terms energy: -150.980289 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -32.822 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -560.337039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.337039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.729445 (E_RNA) where: Base-Base interactions energy: -405.808 where: short stacking energy: -158.632 Base-Backbone interact. energy: -0.060 local terms energy: -154.861125 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -49.391 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -534.412336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.412336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.462522 (E_RNA) where: Base-Base interactions energy: -401.609 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.032 local terms energy: -132.821753 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -46.748 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: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -543.357569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697830 (E_RNA) where: Base-Base interactions energy: -402.490 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.031 local terms energy: -142.195529 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.191 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -527.669386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.365640 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.002 local terms energy: -140.163340 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -48.800 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: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -469.805756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.805756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.574817 (E_RNA) where: Base-Base interactions energy: -344.141 where: short stacking energy: -128.720 Base-Backbone interact. energy: 2.920 local terms energy: -129.353233 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.872 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: 1, replica: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -582.588895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.588895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639242 (E_RNA) where: Base-Base interactions energy: -421.447 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.010 local terms energy: -161.182624 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -581.580172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.580172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.143132 (E_RNA) where: Base-Base interactions energy: -418.250 where: short stacking energy: -169.489 Base-Backbone interact. energy: -0.290 local terms energy: -164.207331 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -573.922623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.227362 (E_RNA) where: Base-Base interactions energy: -416.667 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -157.558885 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -50.047 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: 10 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -566.964126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.964126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.399444 (E_RNA) where: Base-Base interactions energy: -410.162 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.001 local terms energy: -157.236576 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -561.738137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.738137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.915281 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.002 local terms energy: -148.126343 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -567.395926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.643565 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.002 local terms energy: -157.179175 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -537.481871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.481871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.933489 (E_RNA) where: Base-Base interactions energy: -395.760 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.008 local terms energy: -142.607903 where: bonds (distance) C4'-P energy: -13.269 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -529.283100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448537 (E_RNA) where: Base-Base interactions energy: -391.310 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.002 local terms energy: -138.500616 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -521.395391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.395391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.182502 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -141.059 Base-Backbone interact. energy: -0.003 local terms energy: -137.436901 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -495.606069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.606069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.151553 (E_RNA) where: Base-Base interactions energy: -371.226 where: short stacking energy: -132.363 Base-Backbone interact. energy: 2.809 local terms energy: -127.734593 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -599.255750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.255750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.395676 (E_RNA) where: Base-Base interactions energy: -424.766 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.001 local terms energy: -174.628299 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -52.965 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: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -587.621623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.621623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.868166 (E_RNA) where: Base-Base interactions energy: -433.269 where: short stacking energy: -169.304 Base-Backbone interact. energy: -0.001 local terms energy: -156.195539 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -577.433324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622267 (E_RNA) where: Base-Base interactions energy: -416.469 where: short stacking energy: -158.157 Base-Backbone interact. energy: -0.123 local terms energy: -161.030802 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -575.486604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.486604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.636810 (E_RNA) where: Base-Base interactions energy: -416.701 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.211 local terms energy: -158.725011 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.922 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: 10 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -562.390738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.390738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.621705 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.001 local terms energy: -145.063997 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -560.487630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.487630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.811112 (E_RNA) where: Base-Base interactions energy: -405.870 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.001 local terms energy: -155.027291 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -541.984900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.984900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.285400 (E_RNA) where: Base-Base interactions energy: -387.379 where: short stacking energy: -146.262 Base-Backbone interact. energy: -0.003 local terms energy: -158.363412 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -536.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.659179 (E_RNA) where: Base-Base interactions energy: -389.764 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.004 local terms energy: -147.173954 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -534.326054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.326054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.455358 (E_RNA) where: Base-Base interactions energy: -403.558 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.046 local terms energy: -130.851042 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -45.754 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -499.393599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.393599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.492592 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -142.380 Base-Backbone interact. energy: -0.665 local terms energy: -124.878887 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -587.692778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.692778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.992853 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -163.662 Base-Backbone interact. energy: -0.123 local terms energy: -167.557267 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -50.168 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: 208 Temperature: 0.950000 Total energy: -579.930829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.930829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.286688 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.003 local terms energy: -159.729931 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -582.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.620366 (E_RNA) where: Base-Base interactions energy: -425.045 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.003 local terms energy: -157.572871 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -565.845000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.845000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.196970 (E_RNA) where: Base-Base interactions energy: -409.690 where: short stacking energy: -157.094 Base-Backbone interact. energy: -0.001 local terms energy: -156.633316 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -567.187448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.187448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767544 (E_RNA) where: Base-Base interactions energy: -418.216 where: short stacking energy: -161.446 Base-Backbone interact. energy: -0.002 local terms energy: -149.549302 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -557.318573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.318573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457674 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -154.909 Base-Backbone interact. energy: -0.001 local terms energy: -151.041233 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -52.801 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -548.849765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.849765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118493 (E_RNA) where: Base-Base interactions energy: -409.685 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.001 local terms energy: -139.490122 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -530.352949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.656809 (E_RNA) where: Base-Base interactions energy: -384.117 where: short stacking energy: -143.269 Base-Backbone interact. energy: -0.012 local terms energy: -146.528013 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -48.028 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: 7 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -509.047257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.047257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.790053 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -140.416 Base-Backbone interact. energy: 2.064 local terms energy: -136.201666 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -41.122 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -539.658926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.190456 (E_RNA) where: Base-Base interactions energy: -403.147 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.331 local terms energy: -136.711593 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -48.836 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: 209 Temperature: 0.900000 Total energy: -598.925583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.925583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.076392 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.001 local terms energy: -165.987742 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -592.451030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.451030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.675277 (E_RNA) where: Base-Base interactions energy: -426.711 where: short stacking energy: -165.616 Base-Backbone interact. energy: -0.001 local terms energy: -165.962817 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.691 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: 209 Temperature: 1.000000 Total energy: -576.138227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.242549 (E_RNA) where: Base-Base interactions energy: -421.354 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.001 local terms energy: -155.221805 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -52.308 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -578.908308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.908308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553551 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.003 local terms energy: -163.637775 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -561.010712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.010712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.114479 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.001 local terms energy: -147.301309 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -49.784 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: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -545.040614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.040614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.729190 (E_RNA) where: Base-Base interactions energy: -403.660 where: short stacking energy: -153.656 Base-Backbone interact. energy: -0.003 local terms energy: -142.066596 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -49.869 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: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -543.067308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.067308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733647 (E_RNA) where: Base-Base interactions energy: -405.679 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.009 local terms energy: -138.672794 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -535.544525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.544525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.263505 (E_RNA) where: Base-Base interactions energy: -397.684 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.049 local terms energy: -138.530034 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -497.623689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.623689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673376 (E_RNA) where: Base-Base interactions energy: -372.050 where: short stacking energy: -138.758 Base-Backbone interact. energy: 1.977 local terms energy: -128.600398 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -530.859350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696423 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.000 local terms energy: -143.564983 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -49.827 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: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -595.330298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.330298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.525020 (E_RNA) where: Base-Base interactions energy: -432.055 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.000 local terms energy: -163.469906 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -51.658 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -587.412473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.412473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.659523 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -161.856 Base-Backbone interact. energy: -0.293 local terms energy: -166.941200 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -52.237 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -577.943248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.943248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.167772 (E_RNA) where: Base-Base interactions energy: -416.913 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.001 local terms energy: -161.253511 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -49.695 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -573.486514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.610785 (E_RNA) where: Base-Base interactions energy: -417.732 where: short stacking energy: -162.613 Base-Backbone interact. energy: -0.069 local terms energy: -155.809629 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -551.946915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.946915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649404 (E_RNA) where: Base-Base interactions energy: -401.127 where: short stacking energy: -157.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.521414 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -562.411764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810249 (E_RNA) where: Base-Base interactions energy: -415.045 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.001 local terms energy: -147.764378 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -48.727 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: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -523.771835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.771835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.981361 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -144.497 Base-Backbone interact. energy: -0.082 local terms energy: -136.752290 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.403 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -548.437120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.805307 (E_RNA) where: Base-Base interactions energy: -399.182 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.001 local terms energy: -151.972102 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -534.040407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.040407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751400 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.021 local terms energy: -139.437253 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -49.492 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -488.116273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.116273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.896969 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.354 local terms energy: -124.550185 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -594.994353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.994353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.262426 (E_RNA) where: Base-Base interactions energy: -428.212 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.000 local terms energy: -167.049962 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -588.820442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.820442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.919341 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -163.740 Base-Backbone interact. energy: -0.011 local terms energy: -165.926685 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -49.191 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -584.742037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.742037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.075668 (E_RNA) where: Base-Base interactions energy: -412.827 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.001 local terms energy: -172.247283 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -29.558 tors. eta vs tors. theta energy: -50.671 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -575.460618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.758377 (E_RNA) where: Base-Base interactions energy: -411.925 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.295 local terms energy: -163.539019 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -558.201467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.201467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.705865 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.002 local terms energy: -158.755894 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -554.997292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.997292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.096442 (E_RNA) where: Base-Base interactions energy: -414.915 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.001 local terms energy: -141.180236 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -11.400 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -52.244 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -556.123217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.123217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.679068 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.002 local terms energy: -138.598905 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -531.038915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.038915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.147374 (E_RNA) where: Base-Base interactions energy: -390.824 where: short stacking energy: -147.213 Base-Backbone interact. energy: -0.002 local terms energy: -140.321477 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -48.183 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: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -532.693842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.693842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912696 (E_RNA) where: Base-Base interactions energy: -389.504 where: short stacking energy: -143.178 Base-Backbone interact. energy: 0.801 local terms energy: -144.209520 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -44.435 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -467.425810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.425810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.033652 (E_RNA) where: Base-Base interactions energy: -364.317 where: short stacking energy: -137.029 Base-Backbone interact. energy: -0.631 local terms energy: -107.084979 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 4.608 (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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -591.514182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.514182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.992998 (E_RNA) where: Base-Base interactions energy: -427.768 where: short stacking energy: -167.425 Base-Backbone interact. energy: -0.000 local terms energy: -164.224624 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -588.426545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.426545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.544417 (E_RNA) where: Base-Base interactions energy: -421.142 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.005 local terms energy: -167.397906 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.980 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -570.110448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.110448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.490824 (E_RNA) where: Base-Base interactions energy: -418.604 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.009 local terms energy: -151.878017 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -50.074 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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -556.359102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.359102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793339 (E_RNA) where: Base-Base interactions energy: -402.073 where: short stacking energy: -149.109 Base-Backbone interact. energy: -0.003 local terms energy: -154.717078 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -49.009 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -561.329603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.329603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.606967 (E_RNA) where: Base-Base interactions energy: -412.251 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.000 local terms energy: -149.355993 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -560.434555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.787115 (E_RNA) where: Base-Base interactions energy: -413.973 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.003 local terms energy: -146.810792 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -548.296593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.489403 (E_RNA) where: Base-Base interactions energy: -416.760 where: short stacking energy: -160.737 Base-Backbone interact. energy: -0.001 local terms energy: -131.727883 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.325 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: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -540.908981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.908981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280488 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -145.674259 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -524.886876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.886876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.683303 (E_RNA) where: Base-Base interactions energy: -381.415 where: short stacking energy: -150.692 Base-Backbone interact. energy: -0.403 local terms energy: -143.865272 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -45.721 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -469.668849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.668849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777109 (E_RNA) where: Base-Base interactions energy: -366.152 where: short stacking energy: -132.734 Base-Backbone interact. energy: 2.666 local terms energy: -107.291002 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -8.735 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -587.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.655470 (E_RNA) where: Base-Base interactions energy: -422.018 where: short stacking energy: -161.839 Base-Backbone interact. energy: -0.001 local terms energy: -165.636038 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.309413 (E_RNA) where: Base-Base interactions energy: -425.359 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.000 local terms energy: -160.950416 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -587.729139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.729139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.071021 (E_RNA) where: Base-Base interactions energy: -422.064 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.001 local terms energy: -166.005737 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -572.735141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.735141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.932709 (E_RNA) where: Base-Base interactions energy: -422.475 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -150.457360 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -567.724488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.724488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.850776 (E_RNA) where: Base-Base interactions energy: -408.993 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.157 local terms energy: -158.700936 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.706 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -553.850229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212513 (E_RNA) where: Base-Base interactions energy: -407.275 where: short stacking energy: -158.021 Base-Backbone interact. energy: -0.002 local terms energy: -146.935802 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -543.301367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.301367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.682625 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.003 local terms energy: -147.868230 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -49.217 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: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -538.163904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.163904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.584350 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.003 local terms energy: -135.107316 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -518.076824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.076824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.301855 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -138.597 Base-Backbone interact. energy: -0.418 local terms energy: -134.920298 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -479.175189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.175189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.737158 (E_RNA) where: Base-Base interactions energy: -351.114 where: short stacking energy: -124.164 Base-Backbone interact. energy: -0.537 local terms energy: -128.086282 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -23.162 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -40.512 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: 214 Temperature: 0.900000 Total energy: -582.769120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.769120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.889056 (E_RNA) where: Base-Base interactions energy: -426.216 where: short stacking energy: -159.894 Base-Backbone interact. energy: -0.123 local terms energy: -156.550450 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -51.114 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: 3 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -586.750478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.750478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.085753 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -163.848 Base-Backbone interact. energy: -0.009 local terms energy: -167.811091 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -581.294404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.294404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.351410 (E_RNA) where: Base-Base interactions energy: -424.206 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.006 local terms energy: -157.139079 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -49.621 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -576.792503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.792503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.012771 (E_RNA) where: Base-Base interactions energy: -414.186 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.239 local terms energy: -162.587605 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -559.253673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.253673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.536684 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.002 local terms energy: -145.871475 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.614 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -555.026482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.026482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.471319 (E_RNA) where: Base-Base interactions energy: -414.475 where: short stacking energy: -161.026 Base-Backbone interact. energy: -0.001 local terms energy: -140.994766 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -46.946 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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -542.917689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.917689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480994 (E_RNA) where: Base-Base interactions energy: -382.484 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.009 local terms energy: -160.988868 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -48.992 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -551.987704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.441865 (E_RNA) where: Base-Base interactions energy: -408.481 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.001 local terms energy: -143.960359 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -514.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.774624 (E_RNA) where: Base-Base interactions energy: -385.354 where: short stacking energy: -149.295 Base-Backbone interact. energy: -0.002 local terms energy: -130.115079 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -505.183415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.183415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.902907 (E_RNA) where: Base-Base interactions energy: -362.690 where: short stacking energy: -135.787 Base-Backbone interact. energy: -0.984 local terms energy: -142.228146 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -40.148 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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -584.618210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.618210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.707525 (E_RNA) where: Base-Base interactions energy: -427.354 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.353040 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -583.829572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.829572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.905915 (E_RNA) where: Base-Base interactions energy: -414.795 where: short stacking energy: -150.217 Base-Backbone interact. energy: -0.000 local terms energy: -169.111060 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -25.539 tors. eta vs tors. theta energy: -51.617 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: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -581.461098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.461098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499012 (E_RNA) where: Base-Base interactions energy: -412.943 where: short stacking energy: -151.988 Base-Backbone interact. energy: -0.001 local terms energy: -168.554577 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -50.882 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -550.661345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810652 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.023 local terms energy: -149.432351 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -43.870 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -562.983623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.162949 (E_RNA) where: Base-Base interactions energy: -416.862 where: short stacking energy: -160.943 Base-Backbone interact. energy: -0.001 local terms energy: -146.300180 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -565.503842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.624909 (E_RNA) where: Base-Base interactions energy: -406.942 where: short stacking energy: -159.163 Base-Backbone interact. energy: -0.127 local terms energy: -158.555924 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -49.946 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -542.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729843 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.321 local terms energy: -148.480040 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -539.518453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328290 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.011 local terms energy: -138.606418 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.018 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -537.483968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943265 (E_RNA) where: Base-Base interactions energy: -395.190 where: short stacking energy: -152.173 Base-Backbone interact. energy: -0.001 local terms energy: -142.752134 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -494.057596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.683925 (E_RNA) where: Base-Base interactions energy: -369.562 where: short stacking energy: -130.629 Base-Backbone interact. energy: -1.158 local terms energy: -123.963276 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -585.947776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.947776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.993446 (E_RNA) where: Base-Base interactions energy: -419.837 where: short stacking energy: -156.088 Base-Backbone interact. energy: -0.001 local terms energy: -166.154652 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -49.829 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -586.144145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.144145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341180 (E_RNA) where: Base-Base interactions energy: -425.889 where: short stacking energy: -163.779 Base-Backbone interact. energy: -0.004 local terms energy: -160.448356 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -48.797 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -574.029179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.029179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.255206 (E_RNA) where: Base-Base interactions energy: -414.564 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.001 local terms energy: -159.690708 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -50.754 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: 4 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -572.218982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.602046 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.001 local terms energy: -167.634434 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -568.609268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.828345 (E_RNA) where: Base-Base interactions energy: -408.488 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.000 local terms energy: -160.340053 where: bonds (distance) C4'-P energy: -30.025 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -50.482 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -554.002937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.002937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.060822 (E_RNA) where: Base-Base interactions energy: -404.626 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.002 local terms energy: -149.432140 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -555.738261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164834 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.001 local terms energy: -147.054654 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -538.901927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.901927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.137923 (E_RNA) where: Base-Base interactions energy: -399.057 where: short stacking energy: -149.201 Base-Backbone interact. energy: -0.002 local terms energy: -142.763070 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.684 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -533.001471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.001471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.957822 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.003 local terms energy: -140.809405 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -494.609549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.609549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.809121 (E_RNA) where: Base-Base interactions energy: -364.535 where: short stacking energy: -142.452 Base-Backbone interact. energy: 2.245 local terms energy: -133.518621 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -40.883 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -583.625155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.625155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711431 (E_RNA) where: Base-Base interactions energy: -421.726 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.001 local terms energy: -161.984702 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.557 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: 217 Temperature: 0.950000 Total energy: -590.485908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.485908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.627718 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.000 local terms energy: -165.963026 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -576.727174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.727174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.398377 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -157.947 Base-Backbone interact. energy: -0.000 local terms energy: -162.445394 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -574.731644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.731644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.131867 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.004 local terms energy: -155.608513 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -563.664301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931553 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.002 local terms energy: -153.771391 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -564.077731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.077731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.473136 (E_RNA) where: Base-Base interactions energy: -412.066 where: short stacking energy: -157.086 Base-Backbone interact. energy: -0.001 local terms energy: -152.405795 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -47.930 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: 217 Temperature: 1.200000 Total energy: -538.207117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.207117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.569897 (E_RNA) where: Base-Base interactions energy: -400.207 where: short stacking energy: -154.285 Base-Backbone interact. energy: -0.010 local terms energy: -138.352946 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -48.070 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: 8, replica: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -530.572195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.572195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.192594 (E_RNA) where: Base-Base interactions energy: -379.404 where: short stacking energy: -139.659 Base-Backbone interact. energy: -0.012 local terms energy: -151.775882 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -48.545 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: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -514.256382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.779972 (E_RNA) where: Base-Base interactions energy: -378.880 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.007 local terms energy: -135.990749 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -485.873605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.873605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.562463 (E_RNA) where: Base-Base interactions energy: -360.361 where: short stacking energy: -122.168 Base-Backbone interact. energy: 1.457 local terms energy: -129.658283 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -596.902466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.902466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.069066 (E_RNA) where: Base-Base interactions energy: -429.879 where: short stacking energy: -163.637 Base-Backbone interact. energy: -0.000 local terms energy: -167.189712 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -51.702 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: 218 Temperature: 0.950000 Total energy: -577.032655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.157650 (E_RNA) where: Base-Base interactions energy: -412.933 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.001 local terms energy: -164.223692 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -575.229506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.229506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.479036 (E_RNA) where: Base-Base interactions energy: -417.152 where: short stacking energy: -163.840 Base-Backbone interact. energy: -0.002 local terms energy: -158.325395 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -573.967493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.967493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.264378 (E_RNA) where: Base-Base interactions energy: -422.833 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.029 local terms energy: -151.401942 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -35.331 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -50.023 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: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -562.777388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.026884 (E_RNA) where: Base-Base interactions energy: -418.892 where: short stacking energy: -157.141 Base-Backbone interact. energy: -0.002 local terms energy: -144.132728 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -48.867 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: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -552.325086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.325086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.625974 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -153.270 Base-Backbone interact. energy: -0.126 local terms energy: -144.610238 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -26.581 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.172 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: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -539.197141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.197141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.521257 (E_RNA) where: Base-Base interactions energy: -397.330 where: short stacking energy: -151.084 Base-Backbone interact. energy: -0.001 local terms energy: -142.189674 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -46.596 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -539.289968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.289968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.502353 (E_RNA) where: Base-Base interactions energy: -399.102 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.001 local terms energy: -140.399712 where: bonds (distance) C4'-P energy: -18.531 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.717 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -521.729570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.405129 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.007 local terms energy: -134.006837 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -473.500820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.500820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.650069 (E_RNA) where: Base-Base interactions energy: -357.445 where: short stacking energy: -129.528 Base-Backbone interact. energy: -0.141 local terms energy: -117.063987 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -591.982229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.982229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.011890 (E_RNA) where: Base-Base interactions energy: -424.425 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.347 local terms energy: -167.240326 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -585.469187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.469187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.694228 (E_RNA) where: Base-Base interactions energy: -418.732 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.128 local terms energy: -166.834175 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -51.513 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -569.420155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.420155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.814019 (E_RNA) where: Base-Base interactions energy: -419.363 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.001 local terms energy: -150.450436 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -49.527 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: 4 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -573.781793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.781793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.150691 (E_RNA) where: Base-Base interactions energy: -416.617 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.005 local terms energy: -157.528403 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -556.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.029310 (E_RNA) where: Base-Base interactions energy: -408.977 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.031 local terms energy: -148.021554 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -541.727520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.727520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.511478 (E_RNA) where: Base-Base interactions energy: -398.963 where: short stacking energy: -150.421 Base-Backbone interact. energy: -0.137 local terms energy: -143.412176 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -44.562 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: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -552.451080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.451080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.800521 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.006 local terms energy: -144.722530 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -535.925861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.925861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.460622 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.001 local terms energy: -143.984837 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -49.498 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -528.702007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.702007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.241626 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -144.820 Base-Backbone interact. energy: -0.046 local terms energy: -145.960819 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -501.206699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.834501 (E_RNA) where: Base-Base interactions energy: -375.861 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.123 local terms energy: -125.850090 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -590.247294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.247294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525894 (E_RNA) where: Base-Base interactions energy: -420.596 where: short stacking energy: -162.228 Base-Backbone interact. energy: -0.001 local terms energy: -169.928611 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -52.061 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -585.674404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.674404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.989840 (E_RNA) where: Base-Base interactions energy: -423.265 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.001 local terms energy: -162.723859 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -580.077804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.077804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.319088 (E_RNA) where: Base-Base interactions energy: -417.148 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.007 local terms energy: -163.164188 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -565.503258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.967106 (E_RNA) where: Base-Base interactions energy: -417.947 where: short stacking energy: -160.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.019098 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -557.424536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.424536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.823783 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.020 local terms energy: -141.729650 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -46.152 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: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -538.335946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.335946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.516570 (E_RNA) where: Base-Base interactions energy: -394.303 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.002 local terms energy: -144.211007 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -555.277022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.277022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.415262 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -155.065 Base-Backbone interact. energy: -0.002 local terms energy: -151.477974 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -534.519119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.519119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.183065 (E_RNA) where: Base-Base interactions energy: -392.749 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.000 local terms energy: -142.873090 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.664 (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: 220 Temperature: 1.300000 Total energy: -510.000199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.000199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.370195 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -132.745 Base-Backbone interact. energy: 2.425 local terms energy: -137.049209 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -42.607 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: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -530.069501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.624060 (E_RNA) where: Base-Base interactions energy: -385.537 where: short stacking energy: -139.849 Base-Backbone interact. energy: -0.001 local terms energy: -145.085764 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -48.391 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: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -591.734047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.916013 (E_RNA) where: Base-Base interactions energy: -424.902 where: short stacking energy: -162.874 Base-Backbone interact. energy: -0.001 local terms energy: -167.013402 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.068 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.974 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: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -594.513805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.513805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.760738 (E_RNA) where: Base-Base interactions energy: -430.735 where: short stacking energy: -164.926 Base-Backbone interact. energy: -0.000 local terms energy: -164.025410 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -52.281 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -580.208626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.369210 (E_RNA) where: Base-Base interactions energy: -426.756 where: short stacking energy: -160.937 Base-Backbone interact. energy: -0.001 local terms energy: -153.612467 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -49.160 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -560.964028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.964028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.599373 (E_RNA) where: Base-Base interactions energy: -404.029 where: short stacking energy: -157.596 Base-Backbone interact. energy: -0.014 local terms energy: -157.556696 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -47.550 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -558.783880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.021319 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.002 local terms energy: -152.681120 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -549.064067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.064067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.903675 (E_RNA) where: Base-Base interactions energy: -396.796 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.004 local terms energy: -153.104068 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.655 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -535.685948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.685948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.051471 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.008 local terms energy: -141.483963 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -44.438 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: 7 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -499.994470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.814484 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -140.369 Base-Backbone interact. energy: -0.214 local terms energy: -123.930327 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -534.043975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.043975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.128771 (E_RNA) where: Base-Base interactions energy: -388.222 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.002 local terms energy: -146.939142 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -509.385925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.848261 (E_RNA) where: Base-Base interactions energy: -363.686 where: short stacking energy: -135.470 Base-Backbone interact. energy: -0.311 local terms energy: -145.851237 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -48.015 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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -589.561173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.561173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.667406 (E_RNA) where: Base-Base interactions energy: -428.680 where: short stacking energy: -162.959 Base-Backbone interact. energy: -0.001 local terms energy: -160.986789 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -51.676 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: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -583.653752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.653752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808136 (E_RNA) where: Base-Base interactions energy: -425.626 where: short stacking energy: -162.145 Base-Backbone interact. energy: -0.001 local terms energy: -158.181275 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.337 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: 222 Temperature: 1.000000 Total energy: -566.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.986096 (E_RNA) where: Base-Base interactions energy: -406.700 where: short stacking energy: -154.208 Base-Backbone interact. energy: -0.001 local terms energy: -160.285376 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -48.872 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: 4, replica: 4 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -577.936623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.936623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.131221 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.002 local terms energy: -155.835606 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.553 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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -560.622941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.622941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.820755 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -155.797 Base-Backbone interact. energy: -0.012 local terms energy: -149.647732 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -559.869780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.079544 (E_RNA) where: Base-Base interactions energy: -409.985 where: short stacking energy: -155.583 Base-Backbone interact. energy: -0.001 local terms energy: -150.157504 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -48.997 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -527.146956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.330077 (E_RNA) where: Base-Base interactions energy: -388.298 where: short stacking energy: -146.955 Base-Backbone interact. energy: -0.400 local terms energy: -138.632512 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -40.279 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -525.452020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.965104 (E_RNA) where: Base-Base interactions energy: -391.349 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.053 local terms energy: -137.562563 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 3.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -537.036699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.036699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.851438 (E_RNA) where: Base-Base interactions energy: -396.624 where: short stacking energy: -144.869 Base-Backbone interact. energy: -0.290 local terms energy: -140.937600 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -47.481 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -518.358501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.358501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.432257 (E_RNA) where: Base-Base interactions energy: -375.634 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.000 local terms energy: -143.798177 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -585.415868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.415868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507420 (E_RNA) where: Base-Base interactions energy: -426.609 where: short stacking energy: -165.364 Base-Backbone interact. energy: -0.000 local terms energy: -158.897935 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -585.574675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.574675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.953047 (E_RNA) where: Base-Base interactions energy: -417.630 where: short stacking energy: -161.554 Base-Backbone interact. energy: -0.004 local terms energy: -168.319338 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -50.248 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -578.239977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.239977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.586239 (E_RNA) where: Base-Base interactions energy: -417.968 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.001 local terms energy: -160.617570 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -577.833235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.252228 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.000 local terms energy: -163.836317 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -561.442908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.442908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.853222 (E_RNA) where: Base-Base interactions energy: -409.459 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.013 local terms energy: -152.427256 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -526.173476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.173476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.677941 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -147.383 Base-Backbone interact. energy: 1.087 local terms energy: -139.812740 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -557.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520161 (E_RNA) where: Base-Base interactions energy: -411.171 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.008 local terms energy: -146.639276 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -548.224479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495905 (E_RNA) where: Base-Base interactions energy: -399.393 where: short stacking energy: -154.254 Base-Backbone interact. energy: -0.001 local terms energy: -149.101980 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -542.793673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.793673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.184981 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.003 local terms energy: -132.806147 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -48.317 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: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -492.389286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.389286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350273 (E_RNA) where: Base-Base interactions energy: -358.290 where: short stacking energy: -137.340 Base-Backbone interact. energy: -0.564 local terms energy: -136.496903 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -593.502647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.502647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.913351 (E_RNA) where: Base-Base interactions energy: -420.788 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.122 local terms energy: -173.002888 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -37.121 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -580.697750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.697750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.899227 (E_RNA) where: Base-Base interactions energy: -422.025 where: short stacking energy: -162.184 Base-Backbone interact. energy: -0.000 local terms energy: -158.873673 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -580.903332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.903332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.206324 (E_RNA) where: Base-Base interactions energy: -412.854 where: short stacking energy: -161.520 Base-Backbone interact. energy: -0.135 local terms energy: -168.217046 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -569.001812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.001812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.453179 (E_RNA) where: Base-Base interactions energy: -412.481 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.314 local terms energy: -156.657285 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.549 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -540.050399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.050399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737606 (E_RNA) where: Base-Base interactions energy: -398.301 where: short stacking energy: -144.873 Base-Backbone interact. energy: 2.811 local terms energy: -145.247422 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -563.901235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.901235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.994094 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -152.038 Base-Backbone interact. energy: -0.001 local terms energy: -154.179182 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -50.334 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -539.571552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027391 (E_RNA) where: Base-Base interactions energy: -402.433 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.002 local terms energy: -137.592632 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -47.023 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: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -539.475797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810891 (E_RNA) where: Base-Base interactions energy: -392.848 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.003 local terms energy: -146.959922 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -48.966 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: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -546.299828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.805385 (E_RNA) where: Base-Base interactions energy: -394.242 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.003 local terms energy: -152.560193 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.569 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: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -506.212638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.212638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.833505 (E_RNA) where: Base-Base interactions energy: -366.873 where: short stacking energy: -132.860 Base-Backbone interact. energy: 0.204 local terms energy: -140.163968 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -594.976568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.976568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.039756 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -165.706157 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -583.182949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.182949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488321 (E_RNA) where: Base-Base interactions energy: -423.557 where: short stacking energy: -164.768 Base-Backbone interact. energy: -0.001 local terms energy: -159.929900 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -50.712 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -576.289051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.289051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.359990 (E_RNA) where: Base-Base interactions energy: -414.473 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.581 local terms energy: -161.306096 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -48.821 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: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -575.619083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.891748 (E_RNA) where: Base-Base interactions energy: -415.786 where: short stacking energy: -158.509 Base-Backbone interact. energy: -0.001 local terms energy: -160.105058 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -51.832 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: 225 Temperature: 1.100000 Total energy: -533.971072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.715620 (E_RNA) where: Base-Base interactions energy: -394.338 where: short stacking energy: -147.405 Base-Backbone interact. energy: -0.062 local terms energy: -140.315578 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -550.000599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524849 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -150.397 Base-Backbone interact. energy: -0.001 local terms energy: -150.898054 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -48.399 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -545.633179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.633179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.063919 (E_RNA) where: Base-Base interactions energy: -409.385 where: short stacking energy: -159.465 Base-Backbone interact. energy: 0.724 local terms energy: -137.402934 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -543.043180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.043180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463883 (E_RNA) where: Base-Base interactions energy: -402.771 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.000 local terms energy: -140.692852 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -553.570473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.570473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.747455 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -153.491 Base-Backbone interact. energy: 0.737 local terms energy: -151.735965 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.144 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: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -537.850858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688455 (E_RNA) where: Base-Base interactions energy: -392.328 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.012 local terms energy: -146.348273 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -595.446438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.446438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.551495 (E_RNA) where: Base-Base interactions energy: -428.322 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.001 local terms energy: -167.227782 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.752 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -581.905290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.905290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.140175 (E_RNA) where: Base-Base interactions energy: -415.747 where: short stacking energy: -153.952 Base-Backbone interact. energy: -0.002 local terms energy: -166.390849 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -571.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484931 (E_RNA) where: Base-Base interactions energy: -414.880 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.031 local terms energy: -156.574188 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -559.428979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.428979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.644719 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.005 local terms energy: -157.327808 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -569.336592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.336592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460441 (E_RNA) where: Base-Base interactions energy: -412.211 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.003 local terms energy: -157.956357 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -48.401 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -522.932105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.932105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.467295 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -141.749 Base-Backbone interact. energy: -0.178 local terms energy: -135.465364 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -552.889463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.889463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.390348 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -154.064 Base-Backbone interact. energy: -0.000 local terms energy: -158.530292 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -532.234127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.357464 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -150.666 Base-Backbone interact. energy: -0.003 local terms energy: -134.018047 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -535.331619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.511710 (E_RNA) where: Base-Base interactions energy: -391.207 where: short stacking energy: -149.846 Base-Backbone interact. energy: -0.125 local terms energy: -144.180093 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -521.936827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.936827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.452900 (E_RNA) where: Base-Base interactions energy: -381.804 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.000 local terms energy: -140.648033 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -597.470620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.470620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.644516 (E_RNA) where: Base-Base interactions energy: -429.379 where: short stacking energy: -169.622 Base-Backbone interact. energy: -0.001 local terms energy: -168.264479 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -51.552 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -578.501179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120810 (E_RNA) where: Base-Base interactions energy: -413.367 where: short stacking energy: -161.405 Base-Backbone interact. energy: -0.001 local terms energy: -165.752255 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -567.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971566 (E_RNA) where: Base-Base interactions energy: -409.738 where: short stacking energy: -156.950 Base-Backbone interact. energy: -0.016 local terms energy: -158.217251 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -50.000 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: 227 Temperature: 1.050000 Total energy: -574.067121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.067121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.633920 (E_RNA) where: Base-Base interactions energy: -404.280 where: short stacking energy: -160.599 Base-Backbone interact. energy: -0.001 local terms energy: -170.352485 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -28.171 tors. eta vs tors. theta energy: -46.296 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: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -567.911091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.911091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.298760 (E_RNA) where: Base-Base interactions energy: -407.324 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.122 local terms energy: -160.852745 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -545.121219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.121219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.487976 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -145.188 Base-Backbone interact. energy: -0.000 local terms energy: -152.680640 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -48.922 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: 227 Temperature: 1.200000 Total energy: -513.456784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.456784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591310 (E_RNA) where: Base-Base interactions energy: -386.673 where: short stacking energy: -137.265 Base-Backbone interact. energy: 2.875 local terms energy: -130.793343 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -535.907825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.907825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647159 (E_RNA) where: Base-Base interactions energy: -391.874 where: short stacking energy: -143.792 Base-Backbone interact. energy: -0.001 local terms energy: -147.398400 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -547.492489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.695753 (E_RNA) where: Base-Base interactions energy: -407.256 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.014 local terms energy: -140.425396 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -48.813 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: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -532.200698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.200698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.474276 (E_RNA) where: Base-Base interactions energy: -384.362 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.007 local terms energy: -148.105467 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.185 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: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -597.357471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.357471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.430050 (E_RNA) where: Base-Base interactions energy: -430.643 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.001 local terms energy: -166.786325 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -51.874 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -584.611348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.611348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.839232 (E_RNA) where: Base-Base interactions energy: -423.044 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -161.794518 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -50.796 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -584.150254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.150254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.233730 (E_RNA) where: Base-Base interactions energy: -415.508 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.000 local terms energy: -168.724954 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.440 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: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -559.307279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.307279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.916378 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -156.095 Base-Backbone interact. energy: -0.004 local terms energy: -152.154836 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -565.081791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.081791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.278189 (E_RNA) where: Base-Base interactions energy: -417.470 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.006 local terms energy: -147.802558 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -47.987 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -567.300844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.300844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.510880 (E_RNA) where: Base-Base interactions energy: -415.696 where: short stacking energy: -155.027 Base-Backbone interact. energy: -0.290 local terms energy: -151.524932 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -537.180697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.180697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.714818 (E_RNA) where: Base-Base interactions energy: -391.587 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.009 local terms energy: -146.327244 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -50.419 Dist. restrs. and SS energy: 0.534 (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: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -506.678513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.678513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.236537 (E_RNA) where: Base-Base interactions energy: -381.178 where: short stacking energy: -130.903 Base-Backbone interact. energy: -0.640 local terms energy: -125.418365 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -40.606 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -531.442415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.442415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.888443 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.591 local terms energy: -139.654752 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -45.199 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: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -542.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.462784 (E_RNA) where: Base-Base interactions energy: -388.947 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.001 local terms energy: -153.514582 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -50.323 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: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -592.102663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.102663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.355970 (E_RNA) where: Base-Base interactions energy: -431.251 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.000 local terms energy: -161.104227 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -588.555938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.635165 (E_RNA) where: Base-Base interactions energy: -427.655 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.002 local terms energy: -160.977514 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.252 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: 229 Temperature: 1.000000 Total energy: -577.723474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.723474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.109107 (E_RNA) where: Base-Base interactions energy: -418.724 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.001 local terms energy: -159.384594 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.128 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -563.433387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.675847 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.004 local terms energy: -147.786750 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -49.049 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: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -554.935678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.935678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.327822 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -151.148 Base-Backbone interact. energy: -0.002 local terms energy: -157.284300 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.659 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -565.954822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224408 (E_RNA) where: Base-Base interactions energy: -410.382 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.004 local terms energy: -155.838818 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -48.355 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: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -561.441886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.642748 (E_RNA) where: Base-Base interactions energy: -417.231 where: short stacking energy: -160.022 Base-Backbone interact. energy: -0.001 local terms energy: -144.410407 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -546.384139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.384139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.792673 (E_RNA) where: Base-Base interactions energy: -410.467 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.003 local terms energy: -138.300144 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -486.734398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.734398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.691613 (E_RNA) where: Base-Base interactions energy: -367.139 where: short stacking energy: -134.294 Base-Backbone interact. energy: -0.042 local terms energy: -120.510982 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -41.408 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -525.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.948083 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -144.923 Base-Backbone interact. energy: -0.001 local terms energy: -134.993746 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.387 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -592.165544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.165544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.379050 (E_RNA) where: Base-Base interactions energy: -427.424 where: short stacking energy: -165.180 Base-Backbone interact. energy: -0.001 local terms energy: -164.953680 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -49.412 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: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -586.678469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.678469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.109303 (E_RNA) where: Base-Base interactions energy: -421.693 where: short stacking energy: -163.491 Base-Backbone interact. energy: -0.041 local terms energy: -165.375097 where: bonds (distance) C4'-P energy: -34.232 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.913 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -567.852205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.606712 (E_RNA) where: Base-Base interactions energy: -418.409 where: short stacking energy: -159.974 Base-Backbone interact. energy: -0.001 local terms energy: -150.196648 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -572.698539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.698539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.887654 (E_RNA) where: Base-Base interactions energy: -411.244 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.280 local terms energy: -161.818061 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -566.310452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.310452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722751 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -155.428 Base-Backbone interact. energy: -0.174 local terms energy: -163.404831 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -31.802 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -554.077722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.077722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.219198 (E_RNA) where: Base-Base interactions energy: -400.085 where: short stacking energy: -150.516 Base-Backbone interact. energy: 0.025 local terms energy: -154.159872 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.449 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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -543.119020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.119020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.437190 (E_RNA) where: Base-Base interactions energy: -401.877 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.001 local terms energy: -141.559246 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.374 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -530.264491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.264491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.198389 (E_RNA) where: Base-Base interactions energy: -401.503 where: short stacking energy: -154.210 Base-Backbone interact. energy: -0.005 local terms energy: -130.045227 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -532.446509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.446509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231722 (E_RNA) where: Base-Base interactions energy: -396.403 where: short stacking energy: -149.772 Base-Backbone interact. energy: -0.001 local terms energy: -137.682717 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -478.979410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.979410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.183438 (E_RNA) where: Base-Base interactions energy: -351.996 where: short stacking energy: -123.705 Base-Backbone interact. energy: -0.444 local terms energy: -127.036647 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -592.543546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.543546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.668196 (E_RNA) where: Base-Base interactions energy: -426.687 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.000 local terms energy: -165.981150 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -52.035 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -580.612483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.612483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.728874 (E_RNA) where: Base-Base interactions energy: -426.017 where: short stacking energy: -164.542 Base-Backbone interact. energy: -0.002 local terms energy: -154.710243 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -574.999156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.193570 (E_RNA) where: Base-Base interactions energy: -418.512 where: short stacking energy: -159.130 Base-Backbone interact. energy: -0.122 local terms energy: -156.559106 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -47.589 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: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -565.631888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.631888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027017 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.001 local terms energy: -147.607426 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.188 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: 231 Temperature: 1.100000 Total energy: -568.069905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.069905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.332206 (E_RNA) where: Base-Base interactions energy: -410.886 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.011 local terms energy: -158.199254 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -551.072696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.072696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.378346 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.488 local terms energy: -144.222055 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -554.263504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.263504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.636136 (E_RNA) where: Base-Base interactions energy: -402.841 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.001 local terms energy: -151.794141 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.149 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -545.107646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.107646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.199025 (E_RNA) where: Base-Base interactions energy: -390.112 where: short stacking energy: -149.569 Base-Backbone interact. energy: -0.014 local terms energy: -156.072819 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -535.412633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.981249 (E_RNA) where: Base-Base interactions energy: -386.472 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.001 local terms energy: -149.508428 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -490.122280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.122280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.247902 (E_RNA) where: Base-Base interactions energy: -372.112 where: short stacking energy: -136.687 Base-Backbone interact. energy: -0.079 local terms energy: -119.057494 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -40.656 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -578.546644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.546644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.762534 (E_RNA) where: Base-Base interactions energy: -416.664 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.216 local terms energy: -161.882604 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -583.418553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.418553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.721651 (E_RNA) where: Base-Base interactions energy: -418.155 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.289 local terms energy: -165.277998 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -49.451 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -578.919416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.919416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.142408 (E_RNA) where: Base-Base interactions energy: -418.261 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.013 local terms energy: -161.262914 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -571.272997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.272997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.405040 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.008 local terms energy: -157.059563 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.719 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: 1 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -573.610575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.610575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891830 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -161.283 Base-Backbone interact. energy: -0.002 local terms energy: -155.326484 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -11.013 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -52.224 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -542.632649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.632649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.199365 (E_RNA) where: Base-Base interactions energy: -403.865 where: short stacking energy: -152.435 Base-Backbone interact. energy: -0.003 local terms energy: -139.330806 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -559.021853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427435 (E_RNA) where: Base-Base interactions energy: -414.001 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.005 local terms energy: -145.421775 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -544.442457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.442457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.303056 (E_RNA) where: Base-Base interactions energy: -392.384 where: short stacking energy: -149.974 Base-Backbone interact. energy: 1.389 local terms energy: -154.308657 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -539.171847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.601338 (E_RNA) where: Base-Base interactions energy: -387.936 where: short stacking energy: -149.997 Base-Backbone interact. energy: -0.042 local terms energy: -151.623340 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.981136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.981136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.650787 (E_RNA) where: Base-Base interactions energy: -356.998 where: short stacking energy: -132.919 Base-Backbone interact. energy: -0.612 local terms energy: -122.041665 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 3.670 (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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -577.976775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.047521 (E_RNA) where: Base-Base interactions energy: -413.526 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.619 local terms energy: -163.902250 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -28.194 tors. eta vs tors. theta energy: -47.332 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -589.141483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.141483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491801 (E_RNA) where: Base-Base interactions energy: -422.960 where: short stacking energy: -161.713 Base-Backbone interact. energy: -0.001 local terms energy: -166.530959 where: bonds (distance) C4'-P energy: -30.229 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.948 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: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -575.329741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.486264 (E_RNA) where: Base-Base interactions energy: -412.022 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.003 local terms energy: -163.461361 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -581.651458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.651458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.950545 (E_RNA) where: Base-Base interactions energy: -425.187 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.000 local terms energy: -158.187433 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -564.637997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.948390 (E_RNA) where: Base-Base interactions energy: -409.518 where: short stacking energy: -158.225 Base-Backbone interact. energy: -0.002 local terms energy: -155.428603 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -49.122 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: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -567.453942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.453942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.716059 (E_RNA) where: Base-Base interactions energy: -408.033 where: short stacking energy: -162.548 Base-Backbone interact. energy: -0.004 local terms energy: -159.678905 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -541.518752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.518752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.690717 (E_RNA) where: Base-Base interactions energy: -400.390 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.014 local terms energy: -141.286775 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -543.722952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.722952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063283 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.001 local terms energy: -153.094332 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -48.672 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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -517.707973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.707973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225748 (E_RNA) where: Base-Base interactions energy: -364.609 where: short stacking energy: -128.754 Base-Backbone interact. energy: 0.776 local terms energy: -154.392927 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -45.116 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -512.781825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.781825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.157029 (E_RNA) where: Base-Base interactions energy: -385.022 where: short stacking energy: -142.340 Base-Backbone interact. energy: 3.589 local terms energy: -131.724455 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.942240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.942240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.002545 (E_RNA) where: Base-Base interactions energy: -428.411 where: short stacking energy: -161.544 Base-Backbone interact. energy: -0.280 local terms energy: -171.622362 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -34.455 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -585.625201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.625201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.674437 (E_RNA) where: Base-Base interactions energy: -424.649 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.001 local terms energy: -161.024362 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -50.500 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: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -570.851303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.851303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.970435 (E_RNA) where: Base-Base interactions energy: -419.833 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.003 local terms energy: -152.943754 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -573.892577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.892577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.373914 (E_RNA) where: Base-Base interactions energy: -410.452 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.413 local terms energy: -164.531810 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -559.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.040313 (E_RNA) where: Base-Base interactions energy: -410.249 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.241 local terms energy: -149.551042 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -560.398840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663259 (E_RNA) where: Base-Base interactions energy: -408.540 where: short stacking energy: -149.002 Base-Backbone interact. energy: -0.001 local terms energy: -152.122326 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -548.259964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.259964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.573969 (E_RNA) where: Base-Base interactions energy: -404.740 where: short stacking energy: -149.884 Base-Backbone interact. energy: -0.015 local terms energy: -143.819852 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -48.733 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -544.570037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.570037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.942174 (E_RNA) where: Base-Base interactions energy: -388.636 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.038 local terms energy: -156.267966 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -46.815 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: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -512.132625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.405377 (E_RNA) where: Base-Base interactions energy: -380.162 where: short stacking energy: -140.013 Base-Backbone interact. energy: 2.108 local terms energy: -135.351387 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -524.148917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.148917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.370730 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -148.644 Base-Backbone interact. energy: -0.411 local terms energy: -145.538524 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -591.641270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.686879 (E_RNA) where: Base-Base interactions energy: -431.161 where: short stacking energy: -167.988 Base-Backbone interact. energy: -0.005 local terms energy: -161.182304 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -579.183528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.183528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538394 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -161.503 Base-Backbone interact. energy: 0.216 local terms energy: -158.850217 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -580.686970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.686970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019610 (E_RNA) where: Base-Base interactions energy: -416.875 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.000 local terms energy: -164.144829 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -49.977 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: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -575.526972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.526972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.812921 (E_RNA) where: Base-Base interactions energy: -408.000 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.005 local terms energy: -168.987471 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -558.552675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.552675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.889705 (E_RNA) where: Base-Base interactions energy: -414.106 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.022 local terms energy: -144.761804 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -555.550536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.550536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.650208 (E_RNA) where: Base-Base interactions energy: -406.102 where: short stacking energy: -154.251 Base-Backbone interact. energy: 0.297 local terms energy: -149.844302 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.146 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -538.228734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.228734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727794 (E_RNA) where: Base-Base interactions energy: -394.318 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.064 local terms energy: -147.758124 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -543.822865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.822865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.143675 (E_RNA) where: Base-Base interactions energy: -391.870 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.008 local terms energy: -152.265351 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -504.933301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.933301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.253450 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -144.367 Base-Backbone interact. energy: -0.226 local terms energy: -119.973437 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -38.110 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: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -524.128809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.128809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.465426 (E_RNA) where: Base-Base interactions energy: -376.505 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.003 local terms energy: -147.958170 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.251 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -591.098193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.098193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.350010 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.160 local terms energy: -167.576028 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -576.867215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.867215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.009200 (E_RNA) where: Base-Base interactions energy: -425.545 where: short stacking energy: -162.981 Base-Backbone interact. energy: -0.001 local terms energy: -151.464116 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.844 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: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -578.043747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286350 (E_RNA) where: Base-Base interactions energy: -419.561 where: short stacking energy: -166.610 Base-Backbone interact. energy: -0.005 local terms energy: -158.720641 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -565.967122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.967122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224777 (E_RNA) where: Base-Base interactions energy: -414.361 where: short stacking energy: -159.729 Base-Backbone interact. energy: -0.002 local terms energy: -155.572658 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -559.801843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.801843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519008 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.001 local terms energy: -162.491004 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -26.275 tors. eta vs tors. theta energy: -49.715 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -563.300637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.300637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763748 (E_RNA) where: Base-Base interactions energy: -405.995 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.003 local terms energy: -157.765490 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -547.412923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.412923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909028 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.001 local terms energy: -150.761487 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -51.249 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -536.178313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.417068 (E_RNA) where: Base-Base interactions energy: -403.022 where: short stacking energy: -154.436 Base-Backbone interact. energy: 5.890 local terms energy: -139.454800 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -541.074866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.074866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.401100 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.008 local terms energy: -147.786834 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -51.294 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: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -513.683864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.683864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.850543 (E_RNA) where: Base-Base interactions energy: -387.613 where: short stacking energy: -139.094 Base-Backbone interact. energy: 1.799 local terms energy: -128.036142 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -41.195 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: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -587.409051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.409051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.657455 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -159.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.194369 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.761 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -592.192556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.484222 (E_RNA) where: Base-Base interactions energy: -423.895 where: short stacking energy: -160.905 Base-Backbone interact. energy: -0.577 local terms energy: -168.012133 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -572.315076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.315076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.629500 (E_RNA) where: Base-Base interactions energy: -415.345 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.282848 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -574.954284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.954284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.178298 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.000 local terms energy: -152.978414 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -561.996405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.513803 (E_RNA) where: Base-Base interactions energy: -404.314 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.002 local terms energy: -158.198497 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -550.651651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.863160 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -148.752 Base-Backbone interact. energy: -0.001 local terms energy: -162.833749 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -50.599 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -557.908811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.908811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348235 (E_RNA) where: Base-Base interactions energy: -405.581 where: short stacking energy: -150.803 Base-Backbone interact. energy: -0.002 local terms energy: -152.764797 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -49.941 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -553.712110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070506 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.003 local terms energy: -152.029159 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.026 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: 3 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -527.085558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.085558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.587407 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -145.857 Base-Backbone interact. energy: 1.926 local terms energy: -143.823793 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -46.321 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: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -511.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.330221 (E_RNA) where: Base-Base interactions energy: -391.010 where: short stacking energy: -141.233 Base-Backbone interact. energy: -0.280 local terms energy: -121.039841 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -39.908 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: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -589.043586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.043586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.125618 (E_RNA) where: Base-Base interactions energy: -419.379 where: short stacking energy: -161.270 Base-Backbone interact. energy: -0.039 local terms energy: -169.708235 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.973 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -586.758221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.758221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.150454 (E_RNA) where: Base-Base interactions energy: -423.744 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.007 local terms energy: -163.399054 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -51.044 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: 238 Temperature: 1.000000 Total energy: -570.799340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.799340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.866088 (E_RNA) where: Base-Base interactions energy: -419.924 where: short stacking energy: -156.442 Base-Backbone interact. energy: -0.002 local terms energy: -152.173922 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -570.013407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.013407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200920 (E_RNA) where: Base-Base interactions energy: -415.674 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.001 local terms energy: -154.525299 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -47.538 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: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -566.815951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.815951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.062632 (E_RNA) where: Base-Base interactions energy: -415.056 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.006 local terms energy: -152.001201 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.987 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: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -568.073295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.073295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.227817 (E_RNA) where: Base-Base interactions energy: -417.008 where: short stacking energy: -159.467 Base-Backbone interact. energy: -0.003 local terms energy: -151.217218 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.112 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -556.126906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.126906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624925 (E_RNA) where: Base-Base interactions energy: -405.324 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.000 local terms energy: -151.300617 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -51.636 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -514.357381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.357381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.968841 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -139.437 Base-Backbone interact. energy: -0.011 local terms energy: -139.618835 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -46.255 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: 9, replica: 3 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -523.448948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.821085 (E_RNA) where: Base-Base interactions energy: -384.067 where: short stacking energy: -142.723 Base-Backbone interact. energy: -0.003 local terms energy: -140.379110 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -494.542587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.542587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.576148 (E_RNA) where: Base-Base interactions energy: -362.418 where: short stacking energy: -137.359 Base-Backbone interact. energy: -0.238 local terms energy: -132.919487 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.458 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -577.563045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.563045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.792727 (E_RNA) where: Base-Base interactions energy: -419.703 where: short stacking energy: -161.033 Base-Backbone interact. energy: -0.002 local terms energy: -158.088176 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -50.417 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: 239 Temperature: 0.950000 Total energy: -585.499669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.977577 (E_RNA) where: Base-Base interactions energy: -420.041 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.001 local terms energy: -165.935087 where: bonds (distance) C4'-P energy: -30.573 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -35.774 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -51.294 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: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -583.189313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.189313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.271953 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -167.167 Base-Backbone interact. energy: -0.000 local terms energy: -156.957011 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -26.105 tors. eta vs tors. theta energy: -49.807 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: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -573.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.944530 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.003 local terms energy: -151.074228 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -564.282197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.282197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433662 (E_RNA) where: Base-Base interactions energy: -406.776 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.292 local terms energy: -157.366362 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.284 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -565.720874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.720874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847204 (E_RNA) where: Base-Base interactions energy: -403.654 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.192670 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.549 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: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -550.203868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.203868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470354 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -148.969 Base-Backbone interact. energy: -0.001 local terms energy: -147.167860 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -542.748892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.748892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.549228 (E_RNA) where: Base-Base interactions energy: -406.128 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.004 local terms energy: -138.443335 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -45.227 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -536.391744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.899695 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.163 local terms energy: -136.413332 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -48.413 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -488.860584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.158409 (E_RNA) where: Base-Base interactions energy: -380.172 where: short stacking energy: -141.817 Base-Backbone interact. energy: -0.129 local terms energy: -109.146505 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -585.711086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.711086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166995 (E_RNA) where: Base-Base interactions energy: -422.905 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.001 local terms energy: -163.261338 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.123 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -579.842164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.188087 (E_RNA) where: Base-Base interactions energy: -414.158 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.004 local terms energy: -166.026405 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -578.452976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.452976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003983 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.001 local terms energy: -157.765340 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -572.073681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.073681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565047 (E_RNA) where: Base-Base interactions energy: -417.018 where: short stacking energy: -157.643 Base-Backbone interact. energy: -0.001 local terms energy: -155.546276 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -564.890165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156707 (E_RNA) where: Base-Base interactions energy: -416.471 where: short stacking energy: -155.373 Base-Backbone interact. energy: -0.002 local terms energy: -148.683985 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -563.390783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.390783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.075798 (E_RNA) where: Base-Base interactions energy: -412.386 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.008 local terms energy: -151.681909 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -51.818 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: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -540.461693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.461693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.709993 (E_RNA) where: Base-Base interactions energy: -397.169 where: short stacking energy: -146.939 Base-Backbone interact. energy: 1.860 local terms energy: -145.400872 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -543.502331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.502331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.693855 (E_RNA) where: Base-Base interactions energy: -404.545 where: short stacking energy: -148.443 Base-Backbone interact. energy: -0.002 local terms energy: -139.146419 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -47.001 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: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -529.443791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.443791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.104120 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -149.639 Base-Backbone interact. energy: 0.546 local terms energy: -144.838662 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -465.651825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.651825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.849403 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -135.506 Base-Backbone interact. energy: 1.410 local terms energy: -120.613030 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -40.466 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -585.662539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.662539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285771 (E_RNA) where: Base-Base interactions energy: -421.520 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.000 local terms energy: -164.981132 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -50.191 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -581.955916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.955916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.088824 (E_RNA) where: Base-Base interactions energy: -420.195 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.016 local terms energy: -161.878110 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -25.210 tors. eta vs tors. theta energy: -49.631 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: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -574.651618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.651618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.151850 (E_RNA) where: Base-Base interactions energy: -417.952 where: short stacking energy: -164.338 Base-Backbone interact. energy: -0.002 local terms energy: -157.197535 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -571.465252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.465252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.226882 (E_RNA) where: Base-Base interactions energy: -409.768 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.001 local terms energy: -162.457272 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -51.843 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -563.244651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.460031 (E_RNA) where: Base-Base interactions energy: -413.583 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.001 local terms energy: -149.875598 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -50.073 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: 241 Temperature: 1.150000 Total energy: -554.495928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.602469 (E_RNA) where: Base-Base interactions energy: -417.906 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.011 local terms energy: -138.527180 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -559.161053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.161053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489177 (E_RNA) where: Base-Base interactions energy: -407.531 where: short stacking energy: -158.050 Base-Backbone interact. energy: -0.001 local terms energy: -153.546479 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -533.436820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.436820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593763 (E_RNA) where: Base-Base interactions energy: -398.323 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.003 local terms energy: -135.267684 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -47.583 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: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -538.484395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.484395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084757 (E_RNA) where: Base-Base interactions energy: -391.094 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.284 local terms energy: -147.706331 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -473.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.841998 (E_RNA) where: Base-Base interactions energy: -336.792 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.086 local terms energy: -136.964256 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -40.665 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: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -590.338176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.338176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553693 (E_RNA) where: Base-Base interactions energy: -419.344 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.002 local terms energy: -171.206980 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -27.799 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -584.178743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.178743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.440513 (E_RNA) where: Base-Base interactions energy: -412.029 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.003 local terms energy: -172.408284 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -51.773 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -582.795232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.795232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.019301 (E_RNA) where: Base-Base interactions energy: -414.801 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.001 local terms energy: -168.217113 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.156 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: 242 Temperature: 1.050000 Total energy: -578.260981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.260981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.532538 (E_RNA) where: Base-Base interactions energy: -416.556 where: short stacking energy: -161.183 Base-Backbone interact. energy: -0.000 local terms energy: -161.975722 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -559.495710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.100797 (E_RNA) where: Base-Base interactions energy: -403.943 where: short stacking energy: -157.341 Base-Backbone interact. energy: -0.007 local terms energy: -156.150271 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.881 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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -556.136145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.136145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.637528 (E_RNA) where: Base-Base interactions energy: -408.213 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.002 local terms energy: -148.422788 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -50.342 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: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -545.444409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.444409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.842126 (E_RNA) where: Base-Base interactions energy: -396.724 where: short stacking energy: -150.610 Base-Backbone interact. energy: 1.352 local terms energy: -150.984502 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.398 (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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -545.289546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941163 (E_RNA) where: Base-Base interactions energy: -388.544 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.003 local terms energy: -157.394521 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -539.149288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.149288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.609811 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.001 local terms energy: -133.593324 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -51.088 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -460.414876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.414876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.753262 (E_RNA) where: Base-Base interactions energy: -336.220 where: short stacking energy: -128.090 Base-Backbone interact. energy: -0.117 local terms energy: -126.415502 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -586.031580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.031580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280806 (E_RNA) where: Base-Base interactions energy: -436.624 where: short stacking energy: -170.724 Base-Backbone interact. energy: -0.002 local terms energy: -149.655634 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -585.518582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.518582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.670084 (E_RNA) where: Base-Base interactions energy: -418.770 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.004 local terms energy: -166.896279 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -52.870 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -579.223480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.223480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.607300 (E_RNA) where: Base-Base interactions energy: -408.796 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.630 local terms energy: -170.181424 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -51.923 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: 243 Temperature: 1.050000 Total energy: -566.352900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.352900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.771870 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.000 local terms energy: -152.447400 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -568.432880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.432880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695995 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.000 local terms energy: -151.984631 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -48.377 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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -562.649802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.916015 (E_RNA) where: Base-Base interactions energy: -410.721 where: short stacking energy: -157.796 Base-Backbone interact. energy: 0.466 local terms energy: -153.049287 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -541.001507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.001507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787755 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -151.865 Base-Backbone interact. energy: -0.000 local terms energy: -152.892161 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -25.924 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -542.110561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.110561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.895763 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -157.427 Base-Backbone interact. energy: -0.002 local terms energy: -135.462393 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.061 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: 5 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -541.070130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.070130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.567317 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.002 local terms energy: -143.347643 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -500.656752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.656752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.287508 (E_RNA) where: Base-Base interactions energy: -381.217 where: short stacking energy: -146.370 Base-Backbone interact. energy: -0.006 local terms energy: -122.592475 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -592.704721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.704721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.025229 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.280 local terms energy: -169.557277 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -51.023 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -577.480883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.480883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.593519 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.228 Base-Backbone interact. energy: -0.001 local terms energy: -158.851151 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -47.627 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -575.158137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.158137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394037 (E_RNA) where: Base-Base interactions energy: -418.774 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.006 local terms energy: -156.614444 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -573.211346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.211346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.465915 (E_RNA) where: Base-Base interactions energy: -409.184 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.002 local terms energy: -164.280166 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -559.966203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.966203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.158400 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.158 local terms energy: -149.681782 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.362 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -552.125814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.125814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.333388 (E_RNA) where: Base-Base interactions energy: -410.412 where: short stacking energy: -155.204 Base-Backbone interact. energy: -0.002 local terms energy: -141.920047 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -546.823198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.823198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067105 (E_RNA) where: Base-Base interactions energy: -395.572 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.001 local terms energy: -151.494083 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -48.977 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: 8, replica: 8 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -533.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.133209 (E_RNA) where: Base-Base interactions energy: -398.256 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.123 local terms energy: -135.754193 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -536.478665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.478665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.994866 (E_RNA) where: Base-Base interactions energy: -396.748 where: short stacking energy: -145.907 Base-Backbone interact. energy: -0.001 local terms energy: -148.682183 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.436 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -520.867332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.867332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.644938 (E_RNA) where: Base-Base interactions energy: -384.238 where: short stacking energy: -146.289 Base-Backbone interact. energy: -0.001 local terms energy: -140.130860 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.725 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -588.482220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.482220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.678054 (E_RNA) where: Base-Base interactions energy: -424.709 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.008 local terms energy: -163.961408 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -577.456109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.456109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.664795 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -160.986 Base-Backbone interact. energy: -0.001 local terms energy: -162.975802 where: bonds (distance) C4'-P energy: -32.436 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -48.107 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -577.187018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.488206 (E_RNA) where: Base-Base interactions energy: -418.473 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.001 local terms energy: -159.015069 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -574.379238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.379238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.534062 (E_RNA) where: Base-Base interactions energy: -414.442 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.001 local terms energy: -160.249385 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -560.900997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342899 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.017 local terms energy: -148.979815 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -560.024100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.458841 (E_RNA) where: Base-Base interactions energy: -411.977 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.001 local terms energy: -148.481236 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -556.440811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456376 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -154.895 Base-Backbone interact. energy: -0.024 local terms energy: -145.938894 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -49.323 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -534.251174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.251174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.614271 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -152.849 Base-Backbone interact. energy: -0.002 local terms energy: -136.592943 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.631 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: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -516.799267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.799267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.101422 (E_RNA) where: Base-Base interactions energy: -383.394 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.004 local terms energy: -133.702686 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -520.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.776012 (E_RNA) where: Base-Base interactions energy: -391.427 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.003 local terms energy: -129.345953 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -50.539 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: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -606.883037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.998286 (E_RNA) where: Base-Base interactions energy: -431.027 where: short stacking energy: -166.657 Base-Backbone interact. energy: -0.001 local terms energy: -175.969978 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -52.094 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: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -577.055308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.055308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.238107 (E_RNA) where: Base-Base interactions energy: -420.316 where: short stacking energy: -158.518 Base-Backbone interact. energy: -0.004 local terms energy: -156.918013 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -27.616 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -577.378885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.378885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.570932 (E_RNA) where: Base-Base interactions energy: -421.056 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.003 local terms energy: -156.511362 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -51.291 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -568.952705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.952705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.318664 (E_RNA) where: Base-Base interactions energy: -413.604 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.002 local terms energy: -155.712248 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -50.806 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -558.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.017125 (E_RNA) where: Base-Base interactions energy: -403.464 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.075 local terms energy: -155.477966 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -49.787 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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -565.034848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.034848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.600053 (E_RNA) where: Base-Base interactions energy: -401.865 where: short stacking energy: -152.266 Base-Backbone interact. energy: -0.008 local terms energy: -165.108423 where: bonds (distance) C4'-P energy: -29.006 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: -51.453 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -542.573081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.573081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.142808 (E_RNA) where: Base-Base interactions energy: -401.203 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.003 local terms energy: -142.530068 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -543.721869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.721869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.014337 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.042 local terms energy: -144.178676 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -48.861 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: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -532.844209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.844209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.273035 (E_RNA) where: Base-Base interactions energy: -402.550 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.260 local terms energy: -131.171462 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -506.413087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.413087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.514677 (E_RNA) where: Base-Base interactions energy: -369.743 where: short stacking energy: -140.576 Base-Backbone interact. energy: -0.054 local terms energy: -137.717312 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -594.642209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.642209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.910178 (E_RNA) where: Base-Base interactions energy: -432.237 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.000 local terms energy: -162.913832 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -576.344995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.344995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.770090 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -153.537 Base-Backbone interact. energy: -0.056 local terms energy: -168.202604 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -34.256 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -591.862289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.981954 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.001 local terms energy: -169.123929 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -28.967 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -569.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.921180 (E_RNA) where: Base-Base interactions energy: -418.835 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.006 local terms energy: -151.079769 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -570.568941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.568941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.996131 (E_RNA) where: Base-Base interactions energy: -415.954 where: short stacking energy: -163.116 Base-Backbone interact. energy: -0.238 local terms energy: -154.803752 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -558.276957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.276957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.827437 (E_RNA) where: Base-Base interactions energy: -410.471 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.004 local terms energy: -151.042095 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -51.371 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -546.479789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.820173 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.001 local terms energy: -148.539484 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -539.125102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.125102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.675510 (E_RNA) where: Base-Base interactions energy: -403.312 where: short stacking energy: -150.857 Base-Backbone interact. energy: -0.026 local terms energy: -136.337235 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -48.813 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: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -536.605989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.605989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384500 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.001 local terms energy: -136.969166 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -517.498466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.498466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198787 (E_RNA) where: Base-Base interactions energy: -379.518 where: short stacking energy: -142.530 Base-Backbone interact. energy: 0.013 local terms energy: -138.693045 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -589.033557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.033557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.373422 (E_RNA) where: Base-Base interactions energy: -423.253 where: short stacking energy: -159.470 Base-Backbone interact. energy: -0.001 local terms energy: -166.119928 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -587.716723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.716723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111911 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -160.712 Base-Backbone interact. energy: -0.394 local terms energy: -167.881901 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.929 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -578.389137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.389137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.901837 (E_RNA) where: Base-Base interactions energy: -427.797 where: short stacking energy: -165.329 Base-Backbone interact. energy: -0.001 local terms energy: -151.103856 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -51.157 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: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -578.750130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.750130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.844932 (E_RNA) where: Base-Base interactions energy: -418.128 where: short stacking energy: -156.624 Base-Backbone interact. energy: -0.001 local terms energy: -160.716086 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -51.001 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: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -559.431672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.431672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.836918 (E_RNA) where: Base-Base interactions energy: -399.170 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.001 local terms energy: -160.665761 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.938 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -559.381230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.381230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.589177 (E_RNA) where: Base-Base interactions energy: -401.109 where: short stacking energy: -152.398 Base-Backbone interact. energy: -0.002 local terms energy: -158.478080 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -51.312 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -552.592254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.592254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.759836 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -151.224 Base-Backbone interact. energy: -0.002 local terms energy: -155.013653 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -535.811647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.908556 (E_RNA) where: Base-Base interactions energy: -397.998 where: short stacking energy: -147.498 Base-Backbone interact. energy: -0.005 local terms energy: -139.293531 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -528.162335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.162335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.850607 (E_RNA) where: Base-Base interactions energy: -389.263 where: short stacking energy: -140.491 Base-Backbone interact. energy: -0.010 local terms energy: -139.577635 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -49.355 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: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -535.322324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.322324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.982668 (E_RNA) where: Base-Base interactions energy: -399.574 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.001 local terms energy: -136.407105 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -26.606 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -590.714768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.714768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.086218 (E_RNA) where: Base-Base interactions energy: -421.582 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.002 local terms energy: -169.502255 where: bonds (distance) C4'-P energy: -30.035 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -575.369535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481480 (E_RNA) where: Base-Base interactions energy: -423.670 where: short stacking energy: -157.296 Base-Backbone interact. energy: -0.243 local terms energy: -151.569140 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.178 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: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -577.574924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.574924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712864 (E_RNA) where: Base-Base interactions energy: -414.373 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.041 local terms energy: -166.713235 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -569.441488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.860299 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.003 local terms energy: -164.860573 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -565.509820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.509820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.058655 (E_RNA) where: Base-Base interactions energy: -399.267 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.474 local terms energy: -166.804468 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -550.668442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.668442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162918 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -147.677 Base-Backbone interact. energy: -0.243 local terms energy: -155.854667 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -546.014135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.014135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340383 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.001 local terms energy: -146.535497 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -50.082 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: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -543.830727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.830727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.066528 (E_RNA) where: Base-Base interactions energy: -405.986 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.003 local terms energy: -138.077394 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.650 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: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -515.855187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.556320 (E_RNA) where: Base-Base interactions energy: -382.558 where: short stacking energy: -146.885 Base-Backbone interact. energy: -0.023 local terms energy: -133.975971 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -529.895690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.895690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.768117 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.012 local terms energy: -152.820638 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.877 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -585.996615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.398517 (E_RNA) where: Base-Base interactions energy: -419.113 where: short stacking energy: -161.657 Base-Backbone interact. energy: -0.001 local terms energy: -167.284139 where: bonds (distance) C4'-P energy: -28.627 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -28.296 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -590.675816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.675816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.871131 (E_RNA) where: Base-Base interactions energy: -428.491 where: short stacking energy: -162.358 Base-Backbone interact. energy: -0.014 local terms energy: -162.365852 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -580.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.766304 (E_RNA) where: Base-Base interactions energy: -418.739 where: short stacking energy: -166.920 Base-Backbone interact. energy: -0.045 local terms energy: -161.981957 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -49.924 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: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -568.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865269 (E_RNA) where: Base-Base interactions energy: -404.166 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.003 local terms energy: -164.695547 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -570.348470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.348470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.809794 (E_RNA) where: Base-Base interactions energy: -415.973 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.004 local terms energy: -154.832412 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -554.317647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.317647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.759093 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.003 local terms energy: -154.435904 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -550.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.124711 (E_RNA) where: Base-Base interactions energy: -406.649 where: short stacking energy: -155.695 Base-Backbone interact. energy: -0.005 local terms energy: -144.471425 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.490 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -534.357829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.766730 (E_RNA) where: Base-Base interactions energy: -398.845 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.002 local terms energy: -137.886782 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -533.429431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.703795 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.003 local terms energy: -142.919820 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -47.825 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: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -519.308576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.308576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.811886 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -146.022 Base-Backbone interact. energy: 0.528 local terms energy: -132.626937 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -582.688104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.688104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.901400 (E_RNA) where: Base-Base interactions energy: -426.251 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.001 local terms energy: -157.023750 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.126 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -585.489747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.246431 (E_RNA) where: Base-Base interactions energy: -417.703 where: short stacking energy: -162.915 Base-Backbone interact. energy: -0.004 local terms energy: -168.539331 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -51.424 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -567.082872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.480974 (E_RNA) where: Base-Base interactions energy: -419.439 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.005 local terms energy: -148.037835 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -577.929331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.929331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.205374 (E_RNA) where: Base-Base interactions energy: -414.372 where: short stacking energy: -156.591 Base-Backbone interact. energy: -0.043 local terms energy: -165.536915 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -559.398639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.398639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.550757 (E_RNA) where: Base-Base interactions energy: -413.114 where: short stacking energy: -160.253 Base-Backbone interact. energy: -0.001 local terms energy: -146.435985 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -548.918408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.918408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.298337 (E_RNA) where: Base-Base interactions energy: -394.044 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.003 local terms energy: -155.877721 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -547.580637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.580637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.758186 (E_RNA) where: Base-Base interactions energy: -404.859 where: short stacking energy: -154.748 Base-Backbone interact. energy: -0.047 local terms energy: -142.852667 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -535.659947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.659947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.937617 (E_RNA) where: Base-Base interactions energy: -395.744 where: short stacking energy: -144.713 Base-Backbone interact. energy: -0.011 local terms energy: -140.961516 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -47.371 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -529.691579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.790161 (E_RNA) where: Base-Base interactions energy: -390.776 where: short stacking energy: -145.251 Base-Backbone interact. energy: -0.014 local terms energy: -138.999962 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -531.577911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.577911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.881156 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -152.073 Base-Backbone interact. energy: 0.001 local terms energy: -131.631637 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -589.653548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.709083 (E_RNA) where: Base-Base interactions energy: -426.694 where: short stacking energy: -163.322 Base-Backbone interact. energy: -0.001 local terms energy: -163.704958 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -588.328541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.328541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491008 (E_RNA) where: Base-Base interactions energy: -422.302 where: short stacking energy: -163.339 Base-Backbone interact. energy: -0.004 local terms energy: -166.185518 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.435 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -577.605318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.605318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.007744 (E_RNA) where: Base-Base interactions energy: -414.304 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.003 local terms energy: -164.218718 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -574.095251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.095251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.678430 (E_RNA) where: Base-Base interactions energy: -416.722 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.122 local terms energy: -157.834672 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -549.271121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495572 (E_RNA) where: Base-Base interactions energy: -407.214 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.007 local terms energy: -142.273922 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -50.037 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -555.294188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.294188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.542236 (E_RNA) where: Base-Base interactions energy: -403.718 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.122 local terms energy: -154.108061 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.405 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -541.071763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.409343 (E_RNA) where: Base-Base interactions energy: -400.185 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.051 local terms energy: -141.173014 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -46.799 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: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -538.624886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.624886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953089 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.002 local terms energy: -151.945488 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -29.681 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -48.406 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -517.989280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.989280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.588078 (E_RNA) where: Base-Base interactions energy: -375.007 where: short stacking energy: -148.107 Base-Backbone interact. energy: -0.001 local terms energy: -143.579291 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.313 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -525.924249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.924249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458215 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -145.213 Base-Backbone interact. energy: -0.001 local terms energy: -152.340523 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -49.856 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: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -587.141598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.141598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.433475 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.000 local terms energy: -165.488303 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -588.457351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.457351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.612599 (E_RNA) where: Base-Base interactions energy: -418.991 where: short stacking energy: -161.510 Base-Backbone interact. energy: -0.002 local terms energy: -169.620222 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -28.871 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -574.118337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.118337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.302427 (E_RNA) where: Base-Base interactions energy: -416.665 where: short stacking energy: -159.519 Base-Backbone interact. energy: -0.003 local terms energy: -158.401469 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -570.887057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.887057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218599 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.002 local terms energy: -149.465897 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -561.565463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959863 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.004 local terms energy: -164.388822 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.751 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -544.186560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.186560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763295 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -155.331 Base-Backbone interact. energy: -0.011 local terms energy: -137.052602 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.867 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -545.478574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.478574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.658302 (E_RNA) where: Base-Base interactions energy: -407.873 where: short stacking energy: -153.823 Base-Backbone interact. energy: -0.019 local terms energy: -137.766160 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -46.330 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -540.358046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.576644 (E_RNA) where: Base-Base interactions energy: -389.994 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.630 local terms energy: -149.952038 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -49.215 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: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -540.387911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.387911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.508819 (E_RNA) where: Base-Base interactions energy: -388.475 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.022 local terms energy: -153.012174 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -515.776128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.755316 (E_RNA) where: Base-Base interactions energy: -377.883 where: short stacking energy: -143.352 Base-Backbone interact. energy: -0.024 local terms energy: -138.848574 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.416 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: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -588.610983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.610983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.957564 (E_RNA) where: Base-Base interactions energy: -423.613 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.003 local terms energy: -165.341543 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -583.275488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.275488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.484273 (E_RNA) where: Base-Base interactions energy: -409.115 where: short stacking energy: -156.185 Base-Backbone interact. energy: -0.001 local terms energy: -174.369104 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.172 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -580.120508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473342 (E_RNA) where: Base-Base interactions energy: -421.253 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.004 local terms energy: -159.502702 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -577.198540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.198540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.772376 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.278 local terms energy: -167.691465 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -549.768905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.768905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.822917 (E_RNA) where: Base-Base interactions energy: -409.073 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.012 local terms energy: -140.737525 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -47.825 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -558.973923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.973923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.365219 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.043 local terms energy: -154.265867 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -518.376715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.376715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.963807 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.580 local terms energy: -136.856325 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -43.029 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: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -541.029484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.029484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414077 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -152.046 Base-Backbone interact. energy: -0.007 local terms energy: -142.807745 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -48.161 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -520.690015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.690015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.125228 (E_RNA) where: Base-Base interactions energy: -393.710 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.101 local terms energy: -127.314205 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -526.823860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.823860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.722610 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -149.658 Base-Backbone interact. energy: -0.587 local terms energy: -144.930908 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -589.789541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.789541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.150447 (E_RNA) where: Base-Base interactions energy: -419.075 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.000 local terms energy: -171.075171 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -51.525 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -582.436903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.436903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647494 (E_RNA) where: Base-Base interactions energy: -419.096 where: short stacking energy: -158.697 Base-Backbone interact. energy: -0.002 local terms energy: -163.549545 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -568.767626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.912181 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -157.701 Base-Backbone interact. energy: -0.001 local terms energy: -157.583685 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.455 tors. eta vs tors. theta energy: -50.221 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: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -564.629354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.629354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.791006 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.001 local terms energy: -149.683243 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -49.548 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: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -569.957295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.174953 (E_RNA) where: Base-Base interactions energy: -424.036 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.004 local terms energy: -146.135499 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -556.982403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.982403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.414881 (E_RNA) where: Base-Base interactions energy: -403.967 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.244 local terms energy: -155.019670 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -539.658040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.658040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.810339 (E_RNA) where: Base-Base interactions energy: -390.239 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.005 local terms energy: -149.566180 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -540.514165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.514165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.902353 (E_RNA) where: Base-Base interactions energy: -396.077 where: short stacking energy: -148.537 Base-Backbone interact. energy: -0.001 local terms energy: -144.823795 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -47.830 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -523.361822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.574671 (E_RNA) where: Base-Base interactions energy: -388.424 where: short stacking energy: -142.336 Base-Backbone interact. energy: -0.010 local terms energy: -135.140119 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.051 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: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -524.979164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.979164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.555487 (E_RNA) where: Base-Base interactions energy: -389.644 where: short stacking energy: -141.480 Base-Backbone interact. energy: -0.001 local terms energy: -140.692836 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.782 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -586.817374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.817374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.997788 (E_RNA) where: Base-Base interactions energy: -427.275 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.124 local terms energy: -159.599082 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -51.544 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -584.317480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.373999 (E_RNA) where: Base-Base interactions energy: -423.690 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.004 local terms energy: -160.680100 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.411 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: 256 Temperature: 1.000000 Total energy: -580.676678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.676678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.940421 (E_RNA) where: Base-Base interactions energy: -413.883 where: short stacking energy: -154.946 Base-Backbone interact. energy: 0.093 local terms energy: -167.150737 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.644 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -565.435232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773886 (E_RNA) where: Base-Base interactions energy: -412.021 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.183 local terms energy: -153.673515 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -565.121007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.307096 (E_RNA) where: Base-Base interactions energy: -412.234 where: short stacking energy: -156.083 Base-Backbone interact. energy: -0.006 local terms energy: -153.067116 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -50.753 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: 256 Temperature: 1.150000 Total energy: -550.386741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.848158 (E_RNA) where: Base-Base interactions energy: -397.715 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.004 local terms energy: -153.128644 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -555.521573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.521573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.990663 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -145.072 Base-Backbone interact. energy: -0.002 local terms energy: -158.142435 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -33.073 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -533.783468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.783468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.277300 (E_RNA) where: Base-Base interactions energy: -395.343 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.042 local terms energy: -138.891849 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -45.653 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: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -541.527730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674909 (E_RNA) where: Base-Base interactions energy: -390.587 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.009 local terms energy: -152.709580 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -48.126 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -512.431844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.431844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.173793 (E_RNA) where: Base-Base interactions energy: -387.442 where: short stacking energy: -146.642 Base-Backbone interact. energy: -0.022 local terms energy: -130.709722 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -44.049 Dist. restrs. and SS energy: 5.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -587.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.111786 (E_RNA) where: Base-Base interactions energy: -425.884 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.010 local terms energy: -162.217433 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -51.502 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -583.400920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.400920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.805743 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.001 local terms energy: -165.616147 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -50.655 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -581.387147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.387147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.532297 (E_RNA) where: Base-Base interactions energy: -420.380 where: short stacking energy: -158.816 Base-Backbone interact. energy: -0.000 local terms energy: -161.152321 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.295 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: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -573.729163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.891651 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -152.375 Base-Backbone interact. energy: -0.001 local terms energy: -164.851965 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -50.340 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -564.108877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.373512 (E_RNA) where: Base-Base interactions energy: -408.701 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.157 local terms energy: -155.516384 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.511 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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -556.615920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.615920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886348 (E_RNA) where: Base-Base interactions energy: -414.396 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.003 local terms energy: -142.487340 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -12.755 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -48.972 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: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -558.855879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.137806 (E_RNA) where: Base-Base interactions energy: -407.760 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.041 local terms energy: -151.336751 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -520.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.446924 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -150.349 Base-Backbone interact. energy: -0.002 local terms energy: -128.026163 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -532.107520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.528300 (E_RNA) where: Base-Base interactions energy: -388.946 where: short stacking energy: -148.418 Base-Backbone interact. energy: -0.001 local terms energy: -143.713620 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -46.815 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -544.856001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.856001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.064037 (E_RNA) where: Base-Base interactions energy: -406.261 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.001 local terms energy: -138.801355 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -596.279547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.279547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.448351 (E_RNA) where: Base-Base interactions energy: -426.930 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.046 local terms energy: -169.472370 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -52.018 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: 258 Temperature: 0.950000 Total energy: -583.449767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.449767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736394 (E_RNA) where: Base-Base interactions energy: -416.421 where: short stacking energy: -155.833 Base-Backbone interact. energy: -0.003 local terms energy: -167.311981 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -578.364720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.460695 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.013 local terms energy: -154.613919 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -575.597181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.597181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.783515 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -159.601 Base-Backbone interact. energy: -0.001 local terms energy: -155.480451 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -49.930 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: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -561.674542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.674542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.838976 (E_RNA) where: Base-Base interactions energy: -414.289 where: short stacking energy: -158.957 Base-Backbone interact. energy: 3.733 local terms energy: -152.743444 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -52.064 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -558.375473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.375473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682684 (E_RNA) where: Base-Base interactions energy: -410.458 where: short stacking energy: -154.047 Base-Backbone interact. energy: -0.010 local terms energy: -148.214803 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -543.683507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.263156 (E_RNA) where: Base-Base interactions energy: -398.211 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.001 local terms energy: -146.051700 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.430 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -534.266771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.266771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.202610 (E_RNA) where: Base-Base interactions energy: -394.076 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.011 local terms energy: -141.115768 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -526.200214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.200214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.045464 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -149.167 Base-Backbone interact. energy: -0.076 local terms energy: -142.151705 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.956 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: 3 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -521.359841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.359841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727324 (E_RNA) where: Base-Base interactions energy: -387.001 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.005 local terms energy: -134.822795 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -599.364613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.437717 (E_RNA) where: Base-Base interactions energy: -432.445 where: short stacking energy: -165.864 Base-Backbone interact. energy: -0.003 local terms energy: -166.989378 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.229 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: 259 Temperature: 0.950000 Total energy: -582.102096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.153468 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.001 local terms energy: -162.494539 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -27.650 tors. eta vs tors. theta energy: -49.491 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -577.576047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.576047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.835276 (E_RNA) where: Base-Base interactions energy: -415.681 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.001 local terms energy: -162.985358 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -52.261 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -574.104328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.104328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.354530 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.004 local terms energy: -159.544875 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -52.272 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -550.461454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.461454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933376 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.001 local terms energy: -155.679756 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -546.894259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.520438 (E_RNA) where: Base-Base interactions energy: -396.703 where: short stacking energy: -152.210 Base-Backbone interact. energy: -0.001 local terms energy: -150.816653 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -557.221995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.221995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656534 (E_RNA) where: Base-Base interactions energy: -402.817 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.006 local terms energy: -154.833014 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -543.711986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.711986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.144443 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.014 local terms energy: -134.869969 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -47.110 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -525.615211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.615211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.311038 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.008 local terms energy: -142.791953 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.856 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: 10, replica: 3 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -509.671908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.671908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826653 (E_RNA) where: Base-Base interactions energy: -378.917 where: short stacking energy: -135.342 Base-Backbone interact. energy: -0.001 local terms energy: -131.508665 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -585.930394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.930394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.177938 (E_RNA) where: Base-Base interactions energy: -424.068 where: short stacking energy: -164.239 Base-Backbone interact. energy: -0.000 local terms energy: -162.108991 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -585.606045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779410 (E_RNA) where: Base-Base interactions energy: -426.451 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.001 local terms energy: -159.327281 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.499 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -575.660366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.660366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.886277 (E_RNA) where: Base-Base interactions energy: -410.061 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.417 local terms energy: -166.411000 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -569.489696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.489696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.533406 (E_RNA) where: Base-Base interactions energy: -413.916 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.018 local terms energy: -156.599292 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -557.461911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.741640 (E_RNA) where: Base-Base interactions energy: -405.065 where: short stacking energy: -149.192 Base-Backbone interact. energy: -0.001 local terms energy: -152.675421 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.699 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -544.936588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.936588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.442716 (E_RNA) where: Base-Base interactions energy: -403.002 where: short stacking energy: -151.970 Base-Backbone interact. energy: -0.004 local terms energy: -142.436956 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -549.573697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.573697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719423 (E_RNA) where: Base-Base interactions energy: -406.926 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.307 local terms energy: -142.707324 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -536.583272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.583272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.391540 (E_RNA) where: Base-Base interactions energy: -403.447 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.043 local terms energy: -134.500530 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -533.566283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.566283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865156 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -143.403 Base-Backbone interact. energy: -0.002 local terms energy: -146.062696 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -46.586 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: 3 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -486.632761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.192438 (E_RNA) where: Base-Base interactions energy: -382.672 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.026 local terms energy: -104.527271 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -11.616 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.560 (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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -588.682995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.682995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.722819 (E_RNA) where: Base-Base interactions energy: -430.978 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.000 local terms energy: -157.744823 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -50.819 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: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -601.527375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.570538 (E_RNA) where: Base-Base interactions energy: -437.835 where: short stacking energy: -170.110 Base-Backbone interact. energy: -0.412 local terms energy: -163.323658 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -22.911 tors. eta vs tors. theta energy: -51.938 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: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -571.661768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.661768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.178596 (E_RNA) where: Base-Base interactions energy: -417.066 where: short stacking energy: -160.677 Base-Backbone interact. energy: 0.272 local terms energy: -159.639353 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.255 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -565.541034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.541034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.940766 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -159.426 Base-Backbone interact. energy: -0.001 local terms energy: -151.515450 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -562.230051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.230051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.376311 (E_RNA) where: Base-Base interactions energy: -417.982 where: short stacking energy: -161.027 Base-Backbone interact. energy: -0.001 local terms energy: -144.393618 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -558.241704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.241704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359746 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.031 local terms energy: -146.807573 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -51.020 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -548.569931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.569931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099899 (E_RNA) where: Base-Base interactions energy: -403.952 where: short stacking energy: -152.725 Base-Backbone interact. energy: -0.042 local terms energy: -145.106771 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -520.305901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.041831 (E_RNA) where: Base-Base interactions energy: -379.484 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.002 local terms energy: -141.555584 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -524.342609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.342609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.818799 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.003 local terms energy: -136.030631 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -44.974 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -514.639767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.639767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.782212 (E_RNA) where: Base-Base interactions energy: -378.681 where: short stacking energy: -143.498 Base-Backbone interact. energy: -0.086 local terms energy: -137.202419 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -586.168686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.289383 (E_RNA) where: Base-Base interactions energy: -428.610 where: short stacking energy: -167.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.678227 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -49.941 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -584.133379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.133379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.428283 (E_RNA) where: Base-Base interactions energy: -419.396 where: short stacking energy: -160.876 Base-Backbone interact. energy: -0.002 local terms energy: -165.030274 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -578.405529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.405529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.591037 (E_RNA) where: Base-Base interactions energy: -419.495 where: short stacking energy: -161.132 Base-Backbone interact. energy: -0.000 local terms energy: -159.096211 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -567.078895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.078895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.625016 (E_RNA) where: Base-Base interactions energy: -409.071 where: short stacking energy: -162.925 Base-Backbone interact. energy: -0.010 local terms energy: -162.100794 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -565.011132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.011132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622276 (E_RNA) where: Base-Base interactions energy: -403.765 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.417 local terms energy: -161.440626 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -49.276 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -555.874421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.874421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505938 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -153.139 Base-Backbone interact. energy: -0.011 local terms energy: -153.050786 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -543.197138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.197138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578418 (E_RNA) where: Base-Base interactions energy: -400.184 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.005 local terms energy: -143.389586 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -47.432 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: 9 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -541.973259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.973259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.235824 (E_RNA) where: Base-Base interactions energy: -403.519 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.018 local terms energy: -138.698988 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -510.730908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.730908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.168294 (E_RNA) where: Base-Base interactions energy: -381.876 where: short stacking energy: -143.149 Base-Backbone interact. energy: -0.662 local terms energy: -128.630551 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -507.970320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.970320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524564 (E_RNA) where: Base-Base interactions energy: -375.782 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.005 local terms energy: -132.737810 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -46.839 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: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -589.399976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.401668 (E_RNA) where: Base-Base interactions energy: -426.947 where: short stacking energy: -163.299 Base-Backbone interact. energy: -0.002 local terms energy: -162.453218 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -578.834834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.834834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.014080 (E_RNA) where: Base-Base interactions energy: -412.703 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.048 local terms energy: -166.263726 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -51.057 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: 263 Temperature: 1.000000 Total energy: -575.562230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.562230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.815018 (E_RNA) where: Base-Base interactions energy: -413.837 where: short stacking energy: -155.117 Base-Backbone interact. energy: -0.003 local terms energy: -161.975627 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.101 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: 263 Temperature: 1.050000 Total energy: -575.727007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.727007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.959241 (E_RNA) where: Base-Base interactions energy: -423.173 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.005 local terms energy: -152.781950 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -48.373 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: 1 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -568.519697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.519697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.823509 (E_RNA) where: Base-Base interactions energy: -400.719 where: short stacking energy: -152.138 Base-Backbone interact. energy: -0.001 local terms energy: -168.731803 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -51.641 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -545.200136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.317382 (E_RNA) where: Base-Base interactions energy: -399.460 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.049 local terms energy: -146.790277 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -552.399224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.399224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.683057 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -152.150 Base-Backbone interact. energy: 0.092 local terms energy: -151.346077 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -535.817871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.817871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.296435 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.001 local terms energy: -148.220447 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -49.547 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: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -544.000761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.000761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789386 (E_RNA) where: Base-Base interactions energy: -401.117 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.002 local terms energy: -143.787950 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -526.396763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.396763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250858 (E_RNA) where: Base-Base interactions energy: -381.244 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.002 local terms energy: -146.849445 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -593.915717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.915717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.120856 (E_RNA) where: Base-Base interactions energy: -423.846 where: short stacking energy: -156.577 Base-Backbone interact. energy: -0.004 local terms energy: -170.270622 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -26.793 tors. eta vs tors. theta energy: -51.520 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: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -588.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061533 (E_RNA) where: Base-Base interactions energy: -426.270 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.001 local terms energy: -162.791087 where: bonds (distance) C4'-P energy: -26.754 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -50.038 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: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -572.653316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.653316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741281 (E_RNA) where: Base-Base interactions energy: -414.352 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.000 local terms energy: -158.388872 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -51.383 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: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -578.462983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.462983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.736311 (E_RNA) where: Base-Base interactions energy: -418.150 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.412 local terms energy: -160.174228 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -49.789 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -571.192083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.192083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466948 (E_RNA) where: Base-Base interactions energy: -416.338 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.001 local terms energy: -155.569198 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -544.232917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.232917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262007 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -153.871 Base-Backbone interact. energy: -0.208 local terms energy: -142.906775 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -26.642 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -47.228 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -545.987397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.987397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.381740 (E_RNA) where: Base-Base interactions energy: -395.129 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.004 local terms energy: -151.248357 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -534.095213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.095213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357298 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -145.210 Base-Backbone interact. energy: -0.016 local terms energy: -145.054151 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -536.054052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.054052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753561 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.115 local terms energy: -134.213949 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -529.325841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.325841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.833929 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -144.019 Base-Backbone interact. energy: -0.000 local terms energy: -146.862753 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -47.995 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: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -592.788458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.788458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.941041 (E_RNA) where: Base-Base interactions energy: -430.518 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.002 local terms energy: -162.421240 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -51.582 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: 265 Temperature: 0.950000 Total energy: -577.987760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.987760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248871 (E_RNA) where: Base-Base interactions energy: -419.594 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.620 local terms energy: -158.034942 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -48.488 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: 5 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -574.987727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.987727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.268941 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.002 local terms energy: -164.119338 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -48.612 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: 10 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -567.725753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.980109 (E_RNA) where: Base-Base interactions energy: -410.615 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.001 local terms energy: -157.363224 where: bonds (distance) C4'-P energy: -28.472 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -552.531272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.531272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.827986 (E_RNA) where: Base-Base interactions energy: -411.544 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.003 local terms energy: -145.400225 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -548.524066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.371360 (E_RNA) where: Base-Base interactions energy: -396.373 where: short stacking energy: -152.472 Base-Backbone interact. energy: -0.125 local terms energy: -152.873397 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -47.488 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -537.397246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.397246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600870 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -153.796 Base-Backbone interact. energy: -0.005 local terms energy: -137.409388 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -46.422 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -541.720728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.720728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.041330 (E_RNA) where: Base-Base interactions energy: -400.416 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.005 local terms energy: -141.620611 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -520.720523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.720523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.222757 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -142.253 Base-Backbone interact. energy: -0.032 local terms energy: -132.855375 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.502 (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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -501.776578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.776578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.114083 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -141.314 Base-Backbone interact. energy: -0.297 local terms energy: -120.081905 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -591.601665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.927864 (E_RNA) where: Base-Base interactions energy: -423.168 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.001 local terms energy: -168.758662 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -582.991996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.991996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223331 (E_RNA) where: Base-Base interactions energy: -418.219 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.000 local terms energy: -165.959551 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -27.398 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -571.649697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.649697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.813797 (E_RNA) where: Base-Base interactions energy: -405.785 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.001 local terms energy: -166.027778 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -48.966 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: 266 Temperature: 1.050000 Total energy: -568.828410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.828410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902295 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.007 local terms energy: -152.679270 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -50.296 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: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -547.704374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.704374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094826 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -144.724 Base-Backbone interact. energy: 0.219 local terms energy: -157.441312 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -551.748068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.748068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177472 (E_RNA) where: Base-Base interactions energy: -399.305 where: short stacking energy: -148.806 Base-Backbone interact. energy: -0.001 local terms energy: -152.871733 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -47.946 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: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -547.322003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.322003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.812417 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -147.970 Base-Backbone interact. energy: -0.002 local terms energy: -151.735164 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.045 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -529.936900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.936900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.594265 (E_RNA) where: Base-Base interactions energy: -396.061 where: short stacking energy: -154.358 Base-Backbone interact. energy: -0.085 local terms energy: -136.311331 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -524.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.250782 (E_RNA) where: Base-Base interactions energy: -378.045 where: short stacking energy: -141.028 Base-Backbone interact. energy: -0.001 local terms energy: -147.495261 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -509.712521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.586946 (E_RNA) where: Base-Base interactions energy: -376.776 where: short stacking energy: -137.982 Base-Backbone interact. energy: -0.577 local terms energy: -133.234442 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -587.034918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.034918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.307445 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -158.930 Base-Backbone interact. energy: -0.001 local terms energy: -168.378692 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -51.165 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -590.003250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.003250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189106 (E_RNA) where: Base-Base interactions energy: -422.428 where: short stacking energy: -158.607 Base-Backbone interact. energy: -0.000 local terms energy: -167.760461 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.061 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -572.895862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.895862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.211573 (E_RNA) where: Base-Base interactions energy: -417.109 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.001 local terms energy: -156.101695 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -52.201 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: 267 Temperature: 1.050000 Total energy: -570.984269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.984269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.321703 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.001 local terms energy: -161.276310 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -558.399574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.399574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418089 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.248 local terms energy: -144.541774 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -47.593 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: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -556.178147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.529425 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.041 local terms energy: -156.152431 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -556.224687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.224687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.444916 (E_RNA) where: Base-Base interactions energy: -407.054 where: short stacking energy: -157.756 Base-Backbone interact. energy: -0.870 local terms energy: -148.520953 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -49.083 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -535.052273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.052273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.159199 (E_RNA) where: Base-Base interactions energy: -391.511 where: short stacking energy: -143.882 Base-Backbone interact. energy: -0.001 local terms energy: -143.647205 where: bonds (distance) C4'-P energy: -21.168 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -531.291686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.291686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.764787 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -149.761 Base-Backbone interact. energy: -0.016 local terms energy: -146.462169 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -506.879230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.879230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.298504 (E_RNA) where: Base-Base interactions energy: -379.478 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.041 local terms energy: -127.779704 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -48.789 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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -588.247308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.247308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.545267 (E_RNA) where: Base-Base interactions energy: -423.225 where: short stacking energy: -161.103 Base-Backbone interact. energy: -0.003 local terms energy: -165.317408 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -49.250 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: 268 Temperature: 0.950000 Total energy: -589.664388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.664388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.924718 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -172.215679 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -52.191 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: 268 Temperature: 1.000000 Total energy: -579.641191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.165350 (E_RNA) where: Base-Base interactions energy: -415.168 where: short stacking energy: -159.204 Base-Backbone interact. energy: -0.001 local terms energy: -164.995579 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -564.890015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.890015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.022368 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -153.683 Base-Backbone interact. energy: -0.010 local terms energy: -163.626128 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -49.785 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: 268 Temperature: 1.100000 Total energy: -555.555377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.555377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.642874 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -155.887 Base-Backbone interact. energy: -0.000 local terms energy: -145.910595 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -47.009 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: 1 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -554.814137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.814137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934150 (E_RNA) where: Base-Base interactions energy: -408.564 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.001 local terms energy: -146.394287 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -50.491 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -539.265689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.501692 (E_RNA) where: Base-Base interactions energy: -403.089 where: short stacking energy: -152.285 Base-Backbone interact. energy: -0.246 local terms energy: -136.166815 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -533.607194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.117985 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.159 local terms energy: -142.848533 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -518.207270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.207270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.767831 (E_RNA) where: Base-Base interactions energy: -382.307 where: short stacking energy: -140.511 Base-Backbone interact. energy: -0.008 local terms energy: -136.452504 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -47.291 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: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -519.077496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.077496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023462 (E_RNA) where: Base-Base interactions energy: -388.181 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.039 local terms energy: -132.824671 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -588.548724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.548724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.745251 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -164.152 Base-Backbone interact. energy: -0.008 local terms energy: -163.611252 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -49.887 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -588.779206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.779206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.273258 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.001 local terms energy: -175.961671 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -50.894 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: 5 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -583.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.064890 (E_RNA) where: Base-Base interactions energy: -415.590 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.001 local terms energy: -168.474513 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -563.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.139005 (E_RNA) where: Base-Base interactions energy: -417.642 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.003 local terms energy: -146.494172 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -27.494 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -47.312 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: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -551.877169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.877169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.292357 (E_RNA) where: Base-Base interactions energy: -400.523 where: short stacking energy: -153.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.766921 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.935 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: 269 Temperature: 1.150000 Total energy: -558.823041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.823041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905527 (E_RNA) where: Base-Base interactions energy: -417.756 where: short stacking energy: -158.663 Base-Backbone interact. energy: 0.007 local terms energy: -141.156310 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -47.143 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: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -528.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900545 (E_RNA) where: Base-Base interactions energy: -385.359 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.169 local terms energy: -144.145237 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -44.887 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -537.091676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.091676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.334716 (E_RNA) where: Base-Base interactions energy: -404.321 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.004 local terms energy: -134.494458 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -533.103366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.103366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.594926 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -151.024 Base-Backbone interact. energy: -0.609 local terms energy: -140.477180 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -523.118966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.118966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.694019 (E_RNA) where: Base-Base interactions energy: -393.298 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.005 local terms energy: -130.390581 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.613 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -594.609872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.609872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.747027 (E_RNA) where: Base-Base interactions energy: -436.734 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.012526 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.142 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -586.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.740197 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.000 local terms energy: -161.691984 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -49.793 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: 270 Temperature: 1.000000 Total energy: -579.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.152213 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -164.069 Base-Backbone interact. energy: -0.000 local terms energy: -154.063933 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -52.092 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -582.283413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.283413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.561491 (E_RNA) where: Base-Base interactions energy: -424.457 where: short stacking energy: -162.106 Base-Backbone interact. energy: -0.000 local terms energy: -158.103715 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -52.014 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -565.327918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.327918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493577 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.003 local terms energy: -147.766639 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -51.400 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: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -552.717634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.717634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.236711 (E_RNA) where: Base-Base interactions energy: -403.454 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.171 local terms energy: -149.611806 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -48.936 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: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -539.696307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.696307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.094938 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -154.237 Base-Backbone interact. energy: -0.002 local terms energy: -135.838290 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -530.009533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.009533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501523 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.145 local terms energy: -148.794640 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -522.225759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.225759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.539374 (E_RNA) where: Base-Base interactions energy: -382.691 where: short stacking energy: -138.880 Base-Backbone interact. energy: 0.456 local terms energy: -140.304269 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -520.132637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.132637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.255372 (E_RNA) where: Base-Base interactions energy: -393.825 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.014 local terms energy: -126.415750 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -44.688 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: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -601.636440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.636440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.774137 (E_RNA) where: Base-Base interactions energy: -427.674 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.009 local terms energy: -174.090801 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -51.218 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: 5 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -584.953917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.264060 (E_RNA) where: Base-Base interactions energy: -424.986 where: short stacking energy: -165.713 Base-Backbone interact. energy: -0.001 local terms energy: -160.317809 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -569.608064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.608064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.702074 (E_RNA) where: Base-Base interactions energy: -412.487 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.001 local terms energy: -157.213131 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.543 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -570.464847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.464847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.720671 (E_RNA) where: Base-Base interactions energy: -410.556 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.001 local terms energy: -160.163815 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -47.047 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: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -568.385659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.385659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.522460 (E_RNA) where: Base-Base interactions energy: -412.189 where: short stacking energy: -153.472 Base-Backbone interact. energy: -0.002 local terms energy: -157.762469 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -550.347088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.347088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.590195 (E_RNA) where: Base-Base interactions energy: -406.531 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.001 local terms energy: -144.058100 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -46.418 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: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -548.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.636030 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -155.611 Base-Backbone interact. energy: -0.002 local terms energy: -145.468653 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -51.017 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: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -521.481070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.481070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.161460 (E_RNA) where: Base-Base interactions energy: -377.269 where: short stacking energy: -142.585 Base-Backbone interact. energy: -0.004 local terms energy: -144.909363 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -48.262 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -536.920955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706646 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.184 local terms energy: -143.587682 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -540.037308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.037308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478148 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.002 local terms energy: -145.869979 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -586.384358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.599026 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -167.340 Base-Backbone interact. energy: -0.004 local terms energy: -155.717287 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -50.286 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: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -585.666101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.666101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.126999 (E_RNA) where: Base-Base interactions energy: -417.572 where: short stacking energy: -160.486 Base-Backbone interact. energy: -0.012 local terms energy: -168.542362 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -583.279019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.310791 (E_RNA) where: Base-Base interactions energy: -421.143 where: short stacking energy: -159.383 Base-Backbone interact. energy: -0.000 local terms energy: -162.167582 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -52.425 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -564.148340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.514252 (E_RNA) where: Base-Base interactions energy: -401.562 where: short stacking energy: -152.076 Base-Backbone interact. energy: -0.290 local terms energy: -162.661889 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -559.010465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.010465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.552219 (E_RNA) where: Base-Base interactions energy: -403.559 where: short stacking energy: -156.455 Base-Backbone interact. energy: 0.312 local terms energy: -156.305720 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -48.389 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -555.793886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.793886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.049328 (E_RNA) where: Base-Base interactions energy: -396.213 where: short stacking energy: -147.016 Base-Backbone interact. energy: -0.001 local terms energy: -159.835501 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -48.548 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -531.334724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.334724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.678879 (E_RNA) where: Base-Base interactions energy: -400.807 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.002 local terms energy: -130.869632 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -543.928661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.162192 (E_RNA) where: Base-Base interactions energy: -400.885 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.002 local terms energy: -143.274498 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -49.461 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: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -536.953755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.953755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.224318 (E_RNA) where: Base-Base interactions energy: -390.807 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.001 local terms energy: -146.416711 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -490.299460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.299460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395524 (E_RNA) where: Base-Base interactions energy: -351.187 where: short stacking energy: -131.428 Base-Backbone interact. energy: -0.001 local terms energy: -143.536514 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -595.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.199949 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -169.070 Base-Backbone interact. energy: -0.165 local terms energy: -166.876818 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -52.388 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -591.961379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.961379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179498 (E_RNA) where: Base-Base interactions energy: -417.561 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.001 local terms energy: -174.616982 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -51.553 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -579.403258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.640484 (E_RNA) where: Base-Base interactions energy: -414.706 where: short stacking energy: -159.106 Base-Backbone interact. energy: 1.331 local terms energy: -166.265737 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -51.566 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -564.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.366871 (E_RNA) where: Base-Base interactions energy: -405.039 where: short stacking energy: -152.550 Base-Backbone interact. energy: 0.491 local terms energy: -159.819039 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -49.691 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -565.353345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.353345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.880763 (E_RNA) where: Base-Base interactions energy: -414.205 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.043 local terms energy: -151.633407 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -551.417732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.417732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.662305 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.001 local terms energy: -152.753837 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -50.508 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: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -543.787881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.165935 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -154.888 Base-Backbone interact. energy: -0.003 local terms energy: -136.203846 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -48.890 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -536.073721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.286138 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -142.894 Base-Backbone interact. energy: 0.079 local terms energy: -145.770022 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -48.379 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: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -543.000193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.000193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.493691 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -148.217 Base-Backbone interact. energy: 4.477 local terms energy: -153.307429 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -494.764192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.764192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372219 (E_RNA) where: Base-Base interactions energy: -363.339 where: short stacking energy: -138.919 Base-Backbone interact. energy: -0.004 local terms energy: -137.182311 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -591.374402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.374402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.460213 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -160.687 Base-Backbone interact. energy: -0.002 local terms energy: -168.047295 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -48.888 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: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -584.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.080793 (E_RNA) where: Base-Base interactions energy: -416.124 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.000 local terms energy: -168.956871 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -578.638084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.808680 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -155.349 Base-Backbone interact. energy: -0.006 local terms energy: -165.643631 where: bonds (distance) C4'-P energy: -29.508 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -564.532201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.532201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.747257 (E_RNA) where: Base-Base interactions energy: -420.115 where: short stacking energy: -158.560 Base-Backbone interact. energy: -0.004 local terms energy: -144.628368 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -559.955842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.955842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.641570 (E_RNA) where: Base-Base interactions energy: -398.023 where: short stacking energy: -150.752 Base-Backbone interact. energy: -0.002 local terms energy: -162.616081 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -550.756814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.212611 (E_RNA) where: Base-Base interactions energy: -398.021 where: short stacking energy: -152.689 Base-Backbone interact. energy: -0.001 local terms energy: -153.190640 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -545.008244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436404 (E_RNA) where: Base-Base interactions energy: -397.214 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.001 local terms energy: -148.220906 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -29.081 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -46.915 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -544.277224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.277224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.552986 (E_RNA) where: Base-Base interactions energy: -398.536 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.003 local terms energy: -146.013969 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -49.582 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: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -541.570507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.570507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.680243 (E_RNA) where: Base-Base interactions energy: -399.324 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.001 local terms energy: -142.355530 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -46.336 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -501.676361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.331315 (E_RNA) where: Base-Base interactions energy: -371.625 where: short stacking energy: -142.613 Base-Backbone interact. energy: -0.010 local terms energy: -130.696423 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -46.931 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: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -599.744117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.744117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.879383 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -162.640 Base-Backbone interact. energy: -0.001 local terms energy: -169.461808 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -51.111 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: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -587.297122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.297122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347519 (E_RNA) where: Base-Base interactions energy: -426.626 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.001 local terms energy: -160.720755 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -570.165910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.289806 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.004 local terms energy: -154.887107 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -28.421 tors. eta vs tors. theta energy: -48.317 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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -568.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.094715 (E_RNA) where: Base-Base interactions energy: -408.648 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.055 local terms energy: -160.391953 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -552.050332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.050332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.069366 (E_RNA) where: Base-Base interactions energy: -404.318 where: short stacking energy: -143.263 Base-Backbone interact. energy: -0.020 local terms energy: -147.731027 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -49.412 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: 6, replica: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -559.160064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.160064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.217382 (E_RNA) where: Base-Base interactions energy: -409.105 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.002 local terms energy: -150.110615 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -51.551 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: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -550.600735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.619060 (E_RNA) where: Base-Base interactions energy: -402.864 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.002 local terms energy: -147.753570 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.687 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -545.528784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.528784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.918847 (E_RNA) where: Base-Base interactions energy: -402.007 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.001 local terms energy: -143.911069 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -50.660 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -558.597531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.597531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.820520 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.166 local terms energy: -161.925987 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -48.777 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: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -506.598008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.598008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.084447 (E_RNA) where: Base-Base interactions energy: -375.250 where: short stacking energy: -133.391 Base-Backbone interact. energy: -0.008 local terms energy: -132.544362 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -593.701719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.973692 (E_RNA) where: Base-Base interactions energy: -422.985 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.000 local terms energy: -170.988651 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -24.842 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -583.785122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.785122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.223831 (E_RNA) where: Base-Base interactions energy: -418.169 where: short stacking energy: -161.152 Base-Backbone interact. energy: -0.000 local terms energy: -166.054279 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -50.166 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: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -580.179395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.179395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.224395 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.001 local terms energy: -160.405966 where: bonds (distance) C4'-P energy: -29.660 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.531 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: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.247361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.247361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.410715 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.003 local terms energy: -157.789402 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -49.289 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: 276 Temperature: 1.100000 Total energy: -565.775369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.251127 (E_RNA) where: Base-Base interactions energy: -413.011 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.000 local terms energy: -153.239407 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -556.770283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.829862 (E_RNA) where: Base-Base interactions energy: -412.128 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.002 local terms energy: -144.700631 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -50.900 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: 276 Temperature: 1.200000 Total energy: -550.434451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.434451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.580094 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -153.146 Base-Backbone interact. energy: -0.217 local terms energy: -146.588868 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -49.968 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: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -535.849061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.497711 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.001 local terms energy: -136.450827 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -529.057098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.581175 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.009 local terms energy: -128.542535 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -527.047651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.047651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717352 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.005 local terms energy: -151.445480 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -46.379 Dist. restrs. and SS energy: 5.670 (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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -588.504197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.504197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.662527 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -162.521 Base-Backbone interact. energy: -0.048 local terms energy: -160.082063 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -580.749797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.749797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.929972 (E_RNA) where: Base-Base interactions energy: -407.592 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.005 local terms energy: -173.333598 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -35.157 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -569.482772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.482772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637777 (E_RNA) where: Base-Base interactions energy: -411.707 where: short stacking energy: -159.052 Base-Backbone interact. energy: -0.000 local terms energy: -157.930344 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -561.918281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.918281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990766 (E_RNA) where: Base-Base interactions energy: -414.291 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.003 local terms energy: -148.831401 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -563.193139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.193139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.727583 (E_RNA) where: Base-Base interactions energy: -404.989 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.002 local terms energy: -158.736633 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -558.642603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.642603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.979767 (E_RNA) where: Base-Base interactions energy: -416.024 where: short stacking energy: -155.890 Base-Backbone interact. energy: -0.001 local terms energy: -142.955112 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -539.230287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.615605 (E_RNA) where: Base-Base interactions energy: -389.955 where: short stacking energy: -141.637 Base-Backbone interact. energy: -0.003 local terms energy: -149.658258 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -48.327 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: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -548.562208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.562208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781815 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.001 local terms energy: -155.618223 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.436 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -51.792 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: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -534.745568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.745568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.118469 (E_RNA) where: Base-Base interactions energy: -399.335 where: short stacking energy: -148.805 Base-Backbone interact. energy: -0.006 local terms energy: -136.671591 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -546.210351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.454965 (E_RNA) where: Base-Base interactions energy: -406.147 where: short stacking energy: -152.392 Base-Backbone interact. energy: 1.638 local terms energy: -141.946414 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -50.123 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: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -585.466779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.642854 (E_RNA) where: Base-Base interactions energy: -424.512 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.002 local terms energy: -161.128530 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.433 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: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -577.556549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.556549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.885295 (E_RNA) where: Base-Base interactions energy: -416.822 where: short stacking energy: -161.493 Base-Backbone interact. energy: -0.001 local terms energy: -161.061677 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -48.752 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: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -574.647920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.647920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.102525 (E_RNA) where: Base-Base interactions energy: -414.045 where: short stacking energy: -157.866 Base-Backbone interact. energy: -0.042 local terms energy: -161.485264 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -568.810326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.810326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.876418 (E_RNA) where: Base-Base interactions energy: -413.783 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.001 local terms energy: -155.092724 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.229 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: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -556.776970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.776970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.124709 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.278 local terms energy: -148.143897 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -556.036285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.036285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143376 (E_RNA) where: Base-Base interactions energy: -391.817 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.003 local terms energy: -165.323789 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -554.156229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.156229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.240225 (E_RNA) where: Base-Base interactions energy: -406.145 where: short stacking energy: -156.722 Base-Backbone interact. energy: -0.046 local terms energy: -148.049868 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -47.184 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: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -535.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.399469 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.001 local terms energy: -139.042383 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -540.954426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.954426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.523338 (E_RNA) where: Base-Base interactions energy: -404.828 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.163 local terms energy: -136.532737 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -520.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667508 (E_RNA) where: Base-Base interactions energy: -384.087 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.594 local terms energy: -137.337572 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -581.569493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.569493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.714052 (E_RNA) where: Base-Base interactions energy: -426.430 where: short stacking energy: -161.873 Base-Backbone interact. energy: 0.246 local terms energy: -155.530050 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -50.054 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: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -581.543771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826308 (E_RNA) where: Base-Base interactions energy: -426.016 where: short stacking energy: -164.622 Base-Backbone interact. energy: -0.001 local terms energy: -157.689615 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -51.365 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -578.355460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.809385 (E_RNA) where: Base-Base interactions energy: -410.702 where: short stacking energy: -157.572 Base-Backbone interact. energy: -0.000 local terms energy: -168.107382 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -27.802 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -571.883082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.883082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.073942 (E_RNA) where: Base-Base interactions energy: -417.261 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.001 local terms energy: -154.811543 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -48.180 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: 279 Temperature: 1.100000 Total energy: -566.979988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.084267 (E_RNA) where: Base-Base interactions energy: -413.878 where: short stacking energy: -155.315 Base-Backbone interact. energy: -0.001 local terms energy: -153.205851 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.766 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: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -565.792125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.792125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.264349 (E_RNA) where: Base-Base interactions energy: -408.646 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.001 local terms energy: -157.617953 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -49.506 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -549.275484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.275484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.699953 (E_RNA) where: Base-Base interactions energy: -397.993 where: short stacking energy: -150.084 Base-Backbone interact. energy: -0.003 local terms energy: -151.704006 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -47.748 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: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -541.939497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.939497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.304870 (E_RNA) where: Base-Base interactions energy: -391.482 where: short stacking energy: -146.899 Base-Backbone interact. energy: 0.288 local terms energy: -151.110555 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.948 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: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -516.203079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.203079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.438369 (E_RNA) where: Base-Base interactions energy: -383.492 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.008 local terms energy: -133.938483 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -41.716 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -508.860471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.860471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.077117 (E_RNA) where: Base-Base interactions energy: -377.542 where: short stacking energy: -147.643 Base-Backbone interact. energy: -0.062 local terms energy: -135.692459 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -589.973405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.973405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.202756 (E_RNA) where: Base-Base interactions energy: -427.737 where: short stacking energy: -165.416 Base-Backbone interact. energy: -0.002 local terms energy: -162.463619 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.547 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -586.168686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.168686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230884 (E_RNA) where: Base-Base interactions energy: -419.000 where: short stacking energy: -160.361 Base-Backbone interact. energy: -0.003 local terms energy: -167.227651 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -579.483316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.483316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.603420 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.486 local terms energy: -157.367499 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -567.322266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.322266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607277 (E_RNA) where: Base-Base interactions energy: -409.276 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.138 local terms energy: -158.192904 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -565.460032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.460032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.727209 (E_RNA) where: Base-Base interactions energy: -417.060 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.002 local terms energy: -148.665434 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -557.604899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.604899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881207 (E_RNA) where: Base-Base interactions energy: -414.477 where: short stacking energy: -163.610 Base-Backbone interact. energy: -0.124 local terms energy: -143.280666 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -48.510 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: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -548.242532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.242532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.239786 (E_RNA) where: Base-Base interactions energy: -395.098 where: short stacking energy: -150.700 Base-Backbone interact. energy: -0.004 local terms energy: -154.137772 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -546.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.337811 (E_RNA) where: Base-Base interactions energy: -400.273 where: short stacking energy: -152.494 Base-Backbone interact. energy: -0.017 local terms energy: -146.047109 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -529.849652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.849652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.847830 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.290 local terms energy: -144.675441 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -515.252776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.252776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.418663 (E_RNA) where: Base-Base interactions energy: -391.442 where: short stacking energy: -149.097 Base-Backbone interact. energy: 0.932 local terms energy: -125.826487 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -589.898627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.898627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.986163 (E_RNA) where: Base-Base interactions energy: -427.425 where: short stacking energy: -161.168 Base-Backbone interact. energy: 0.165 local terms energy: -162.726623 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -51.524 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -582.681184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.681184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.017937 (E_RNA) where: Base-Base interactions energy: -422.316 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.156 local terms energy: -160.545956 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -579.686701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.686701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854375 (E_RNA) where: Base-Base interactions energy: -415.899 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.001 local terms energy: -163.954425 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -574.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.015515 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.042 local terms energy: -162.362004 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -549.144810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.144810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.799278 (E_RNA) where: Base-Base interactions energy: -409.484 where: short stacking energy: -155.516 Base-Backbone interact. energy: -0.018 local terms energy: -140.297846 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -550.971327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.971327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.443361 (E_RNA) where: Base-Base interactions energy: -407.117 where: short stacking energy: -151.640 Base-Backbone interact. energy: 0.053 local terms energy: -144.379467 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -548.557822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.557822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.057239 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -149.661 Base-Backbone interact. energy: -0.054 local terms energy: -155.840500 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -533.025114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423781 (E_RNA) where: Base-Base interactions energy: -389.325 where: short stacking energy: -150.295 Base-Backbone interact. energy: -0.002 local terms energy: -144.096919 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.247 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -522.986679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.986679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.624943 (E_RNA) where: Base-Base interactions energy: -380.987 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.419 local terms energy: -142.218786 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -527.802283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.345297 (E_RNA) where: Base-Base interactions energy: -392.897 where: short stacking energy: -151.017 Base-Backbone interact. energy: 0.824 local terms energy: -136.301638 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -583.114561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.114561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.308294 (E_RNA) where: Base-Base interactions energy: -425.735 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.000 local terms energy: -157.572601 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -586.422771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.422771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.806879 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.156 local terms energy: -162.054209 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -50.461 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -578.011980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.011980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.322209 (E_RNA) where: Base-Base interactions energy: -419.166 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.011 local terms energy: -159.145098 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -50.027 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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -571.909860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.909860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.070159 (E_RNA) where: Base-Base interactions energy: -421.781 where: short stacking energy: -164.928 Base-Backbone interact. energy: -0.003 local terms energy: -150.286063 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -50.656 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -563.800547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.800547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.291126 (E_RNA) where: Base-Base interactions energy: -405.434 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.044 local terms energy: -158.813653 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.954 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: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -558.611019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.611019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299072 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.129 local terms energy: -155.470191 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.343 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -550.547603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.040288 (E_RNA) where: Base-Base interactions energy: -402.577 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.008 local terms energy: -148.455172 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -542.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.893590 (E_RNA) where: Base-Base interactions energy: -391.595 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.290 local terms energy: -151.008371 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -535.105068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.105068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.369322 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -146.757 Base-Backbone interact. energy: 4.552 local terms energy: -144.360418 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -48.881 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -508.296390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.296390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.194822 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -144.583 Base-Backbone interact. energy: -0.023 local terms energy: -124.645775 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -44.316 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: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -583.340470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.340470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.493720 (E_RNA) where: Base-Base interactions energy: -422.703 where: short stacking energy: -161.549 Base-Backbone interact. energy: -0.036 local terms energy: -160.754706 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.836 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: 283 Temperature: 0.950000 Total energy: -586.334339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.334339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.899743 (E_RNA) where: Base-Base interactions energy: -425.033 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.000 local terms energy: -161.866807 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.730 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: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -581.226694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.226694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.514930 (E_RNA) where: Base-Base interactions energy: -421.841 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.289 local terms energy: -159.385479 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -48.310 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: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -557.582021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.582021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.801346 (E_RNA) where: Base-Base interactions energy: -395.738 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.001 local terms energy: -162.062963 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -47.893 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: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -566.577241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.577241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.877134 (E_RNA) where: Base-Base interactions energy: -407.347 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.001 local terms energy: -159.529220 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.738 tors. eta vs tors. theta energy: -49.462 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: 283 Temperature: 1.150000 Total energy: -554.667616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.690789 (E_RNA) where: Base-Base interactions energy: -406.831 where: short stacking energy: -153.880 Base-Backbone interact. energy: 0.247 local terms energy: -148.107230 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.902 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: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -556.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.767373 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.023 local terms energy: -161.019438 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.879 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -558.092024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.092024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.479171 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -160.481 Base-Backbone interact. energy: -0.001 local terms energy: -145.457019 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -532.549407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.549407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.992927 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -147.691 Base-Backbone interact. energy: -0.007 local terms energy: -149.676543 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -499.218837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.218837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.289459 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.008 local terms energy: -139.847984 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -577.696236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.696236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058200 (E_RNA) where: Base-Base interactions energy: -425.248 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -152.809110 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -577.445623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.756692 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -158.791 Base-Backbone interact. energy: -0.001 local terms energy: -150.832526 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -584.901951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.901951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.579137 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.000 local terms energy: -170.081945 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -563.510976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109545 (E_RNA) where: Base-Base interactions energy: -412.883 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.001 local terms energy: -151.225803 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -570.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.457799 (E_RNA) where: Base-Base interactions energy: -417.573 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.240 local terms energy: -152.645026 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.005 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: 284 Temperature: 1.150000 Total energy: -547.870882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.870882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.171130 (E_RNA) where: Base-Base interactions energy: -388.204 where: short stacking energy: -156.716 Base-Backbone interact. energy: -0.430 local terms energy: -161.536739 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -50.433 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -542.388269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.388269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793546 (E_RNA) where: Base-Base interactions energy: -403.402 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.003 local terms energy: -139.389062 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.124 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -545.138342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.436001 (E_RNA) where: Base-Base interactions energy: -403.024 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.013 local terms energy: -142.399270 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -48.254 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: 3 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -514.008839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.008839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.478580 (E_RNA) where: Base-Base interactions energy: -382.754 where: short stacking energy: -143.883 Base-Backbone interact. energy: -0.001 local terms energy: -131.722747 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -45.769 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -510.327132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.801016 (E_RNA) where: Base-Base interactions energy: -378.469 where: short stacking energy: -141.732 Base-Backbone interact. energy: 0.022 local terms energy: -132.354161 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -45.731 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -574.601978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.601978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.798879 (E_RNA) where: Base-Base interactions energy: -421.099 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.001 local terms energy: -153.698680 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -48.205 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -589.657800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.657800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.915534 (E_RNA) where: Base-Base interactions energy: -423.378 where: short stacking energy: -163.111 Base-Backbone interact. energy: -0.002 local terms energy: -166.786218 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -34.006 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -567.874102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.874102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.100311 (E_RNA) where: Base-Base interactions energy: -413.124 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.000 local terms energy: -154.975880 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -48.163 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: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -570.041846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.041846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.261662 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.012 local terms energy: -156.173940 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -52.849 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -560.910629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.910629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124266 (E_RNA) where: Base-Base interactions energy: -413.812 where: short stacking energy: -158.465 Base-Backbone interact. energy: -0.001 local terms energy: -147.311269 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -24.149 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -557.689672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.689672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.049701 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -155.425 Base-Backbone interact. energy: -0.007 local terms energy: -152.015436 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -47.000 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: 7, replica: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -550.633050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.633050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.062060 (E_RNA) where: Base-Base interactions energy: -400.325 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.004 local terms energy: -150.732998 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -49.034 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: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -540.698580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.698580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.045191 (E_RNA) where: Base-Base interactions energy: -394.543 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.013 local terms energy: -147.782411 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -525.079035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.079035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.652321 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -143.789 Base-Backbone interact. energy: -0.002 local terms energy: -140.653066 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -47.211 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -516.679824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.472361 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.008 local terms energy: -128.922488 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -599.437950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.437950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517339 (E_RNA) where: Base-Base interactions energy: -437.295 where: short stacking energy: -169.880 Base-Backbone interact. energy: -0.001 local terms energy: -162.960896 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -571.301411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.301411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381621 (E_RNA) where: Base-Base interactions energy: -425.593 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.001 local terms energy: -145.787285 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -582.973889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.973889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402304 (E_RNA) where: Base-Base interactions energy: -424.316 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.004 local terms energy: -159.083081 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -569.854036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.230610 (E_RNA) where: Base-Base interactions energy: -409.588 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.123 local terms energy: -160.519182 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -48.412 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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -571.951590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.951590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.155865 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.002 local terms energy: -158.267525 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.710 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -560.669596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.907947 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -148.961 Base-Backbone interact. energy: 0.346 local terms energy: -157.529823 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -48.019 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -546.018239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.018239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.222943 (E_RNA) where: Base-Base interactions energy: -393.637 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.011 local terms energy: -154.006530 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -542.756171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.756171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.033232 (E_RNA) where: Base-Base interactions energy: -409.605 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.001 local terms energy: -133.427929 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -8.438 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -48.510 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: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -532.890831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.284069 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.003 local terms energy: -144.393300 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -512.951068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.951068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.366922 (E_RNA) where: Base-Base interactions energy: -365.117 where: short stacking energy: -137.082 Base-Backbone interact. energy: -0.001 local terms energy: -148.249573 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -46.667 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: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -598.650180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.650180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866509 (E_RNA) where: Base-Base interactions energy: -422.145 where: short stacking energy: -161.699 Base-Backbone interact. energy: -0.000 local terms energy: -176.720777 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -36.605 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -584.972554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.972554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.271899 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.000 local terms energy: -170.893815 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.085840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.347711 (E_RNA) where: Base-Base interactions energy: -422.169 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.002 local terms energy: -154.176837 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -50.735 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -571.861500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.861500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280517 (E_RNA) where: Base-Base interactions energy: -416.034 where: short stacking energy: -163.170 Base-Backbone interact. energy: -0.011 local terms energy: -156.235603 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -562.552594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.552594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.886330 (E_RNA) where: Base-Base interactions energy: -413.979 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.280 local terms energy: -148.627164 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -51.891 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -565.666523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.666523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.953810 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -161.116 Base-Backbone interact. energy: -0.004 local terms energy: -149.501746 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -534.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171334 (E_RNA) where: Base-Base interactions energy: -398.527 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.057 local terms energy: -138.040800 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -540.014675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.014675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.601322 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -151.800 Base-Backbone interact. energy: -0.079 local terms energy: -141.246849 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -525.995976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.995976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444820 (E_RNA) where: Base-Base interactions energy: -388.811 where: short stacking energy: -145.847 Base-Backbone interact. energy: -0.001 local terms energy: -137.633125 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.739 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -522.985377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.985377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.587721 (E_RNA) where: Base-Base interactions energy: -381.188 where: short stacking energy: -143.053 Base-Backbone interact. energy: -0.165 local terms energy: -142.234327 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -583.783925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.783925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.956364 (E_RNA) where: Base-Base interactions energy: -417.283 where: short stacking energy: -160.604 Base-Backbone interact. energy: -0.004 local terms energy: -166.669311 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -590.571709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.599215 (E_RNA) where: Base-Base interactions energy: -428.258 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.005 local terms energy: -162.337045 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -51.733 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -577.123630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.123630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.333305 (E_RNA) where: Base-Base interactions energy: -424.638 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.011 local terms energy: -152.684396 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -570.159533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.159533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.486777 (E_RNA) where: Base-Base interactions energy: -409.382 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.043 local terms energy: -161.061598 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -561.547690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.547690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.898416 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.011 local terms energy: -155.500684 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.498 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: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -549.000552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.000552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.236259 (E_RNA) where: Base-Base interactions energy: -403.261 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.123 local terms energy: -145.852777 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -540.484592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.484592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854313 (E_RNA) where: Base-Base interactions energy: -393.099 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.012 local terms energy: -147.743731 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -540.103131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.103131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.321964 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.011 local terms energy: -147.604815 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -46.950 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: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -526.888007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.888007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.112368 (E_RNA) where: Base-Base interactions energy: -389.465 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.007 local terms energy: -137.640763 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -508.703084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.703084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.677350 (E_RNA) where: Base-Base interactions energy: -382.550 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.006 local terms energy: -127.120988 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -48.354 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: 5 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -588.654597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.654597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.907725 (E_RNA) where: Base-Base interactions energy: -424.558 where: short stacking energy: -164.227 Base-Backbone interact. energy: -0.001 local terms energy: -164.349408 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -50.465 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -574.056358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.056358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604652 (E_RNA) where: Base-Base interactions energy: -416.695 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.001 local terms energy: -157.907992 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -46.732 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -576.925666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.925666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.232009 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.000 local terms energy: -164.452508 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -587.948999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.163511 (E_RNA) where: Base-Base interactions energy: -427.454 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.002 local terms energy: -160.707250 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -556.760240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.760240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.908816 (E_RNA) where: Base-Base interactions energy: -409.943 where: short stacking energy: -155.947 Base-Backbone interact. energy: -0.004 local terms energy: -146.961738 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -50.846 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: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -562.146461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.146461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.531052 (E_RNA) where: Base-Base interactions energy: -409.140 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.026 local terms energy: -153.364660 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -562.901523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.901523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046198 (E_RNA) where: Base-Base interactions energy: -410.540 where: short stacking energy: -157.360 Base-Backbone interact. energy: -0.002 local terms energy: -152.504060 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.907 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -540.456025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.456025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.897832 (E_RNA) where: Base-Base interactions energy: -394.480 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.004 local terms energy: -146.413473 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -538.527256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.527256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.964820 (E_RNA) where: Base-Base interactions energy: -388.444 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.000 local terms energy: -150.520575 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -24.502 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -51.381 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: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -506.100599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.100599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.801143 (E_RNA) where: Base-Base interactions energy: -366.068 where: short stacking energy: -138.111 Base-Backbone interact. energy: -0.002 local terms energy: -140.730839 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -591.230166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.230166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.364089 (E_RNA) where: Base-Base interactions energy: -427.222 where: short stacking energy: -166.557 Base-Backbone interact. energy: -0.043 local terms energy: -164.099502 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -581.590509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.590509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.739066 (E_RNA) where: Base-Base interactions energy: -414.391 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.012 local terms energy: -167.335467 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.604 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: 9 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -576.205635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.205635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.439552 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -164.404 Base-Backbone interact. energy: -0.003 local terms energy: -152.525324 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -571.382748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.382748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.766419 (E_RNA) where: Base-Base interactions energy: -409.497 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.001 local terms energy: -162.268158 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -558.282464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.657760 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -148.593 Base-Backbone interact. energy: -0.023 local terms energy: -155.401019 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -559.612993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.612993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.959354 (E_RNA) where: Base-Base interactions energy: -406.928 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.239 local terms energy: -152.895302 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -575.478096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.478096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681341 (E_RNA) where: Base-Base interactions energy: -421.610 where: short stacking energy: -160.806 Base-Backbone interact. energy: -0.001 local terms energy: -155.483276 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -525.926318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.926318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.183070 (E_RNA) where: Base-Base interactions energy: -389.094 where: short stacking energy: -147.237 Base-Backbone interact. energy: -0.002 local terms energy: -137.087328 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.401 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -533.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.989650 (E_RNA) where: Base-Base interactions energy: -390.989 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.004 local terms energy: -142.996729 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -534.172048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.172048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.279055 (E_RNA) where: Base-Base interactions energy: -402.942 where: short stacking energy: -147.950 Base-Backbone interact. energy: -0.005 local terms energy: -131.332826 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -46.749 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: 5 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -597.889860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.889860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.948938 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.001 local terms energy: -170.309722 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -52.713 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -593.424524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.424524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.869830 (E_RNA) where: Base-Base interactions energy: -428.224 where: short stacking energy: -168.977 Base-Backbone interact. energy: -0.000 local terms energy: -165.645810 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -581.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784262 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -163.780 Base-Backbone interact. energy: -0.001 local terms energy: -163.418037 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -50.674 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: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -572.177327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.177327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.447401 (E_RNA) where: Base-Base interactions energy: -416.448 where: short stacking energy: -156.479 Base-Backbone interact. energy: -0.002 local terms energy: -155.997787 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -51.573 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -557.825352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.825352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.029580 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.043 local terms energy: -151.654257 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -51.229 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: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -567.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.712596 (E_RNA) where: Base-Base interactions energy: -407.766 where: short stacking energy: -159.333 Base-Backbone interact. energy: -0.001 local terms energy: -159.945376 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -52.703 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: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -548.334148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.334148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.685637 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -148.391 Base-Backbone interact. energy: -0.007 local terms energy: -144.809370 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -528.378852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.378852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.738644 (E_RNA) where: Base-Base interactions energy: -389.387 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.001 local terms energy: -139.350310 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -521.989868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600463 (E_RNA) where: Base-Base interactions energy: -392.115 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.004 local terms energy: -130.481345 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -43.775 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -510.572358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.572358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.644594 (E_RNA) where: Base-Base interactions energy: -365.951 where: short stacking energy: -138.386 Base-Backbone interact. energy: -0.008 local terms energy: -146.685650 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -593.417611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.014114 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.043 local terms energy: -171.566948 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -51.535 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -583.304364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.304364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.558730 (E_RNA) where: Base-Base interactions energy: -423.960 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.001 local terms energy: -159.597682 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -52.704 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -573.091715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353784 (E_RNA) where: Base-Base interactions energy: -413.961 where: short stacking energy: -156.000 Base-Backbone interact. energy: 0.455 local terms energy: -159.847936 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -576.158618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.158618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.250865 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -154.030 Base-Backbone interact. energy: 0.338 local terms energy: -168.870739 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -557.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348480 (E_RNA) where: Base-Base interactions energy: -406.152 where: short stacking energy: -154.700 Base-Backbone interact. energy: -0.003 local terms energy: -152.193797 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -562.416634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.416634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.828852 (E_RNA) where: Base-Base interactions energy: -408.952 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.003 local terms energy: -156.094433 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -543.613000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.613000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.803210 (E_RNA) where: Base-Base interactions energy: -407.112 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.026 local terms energy: -136.665543 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -534.746595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.746595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.527110 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -147.052 Base-Backbone interact. energy: -0.607 local terms energy: -139.483522 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -536.909591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.909591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299437 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.162 local terms energy: -139.762890 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -50.273 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: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -518.615151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.615151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659261 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -144.074 Base-Backbone interact. energy: -0.002 local terms energy: -140.874702 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -593.793113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.793113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.177850 (E_RNA) where: Base-Base interactions energy: -425.186 where: short stacking energy: -161.576 Base-Backbone interact. energy: -0.000 local terms energy: -168.991092 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -50.345 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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -592.526539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.526539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.798481 (E_RNA) where: Base-Base interactions energy: -428.289 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.000 local terms energy: -164.995489 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -52.124 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -573.236528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.236528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.399181 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -154.032 Base-Backbone interact. energy: -0.001 local terms energy: -171.869511 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -564.515225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.515225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743582 (E_RNA) where: Base-Base interactions energy: -403.341 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.004 local terms energy: -161.398405 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -48.284 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: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -571.632347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.632347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.793851 (E_RNA) where: Base-Base interactions energy: -424.506 where: short stacking energy: -158.877 Base-Backbone interact. energy: -0.003 local terms energy: -147.284709 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -49.054 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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -555.923665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.923665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.325598 (E_RNA) where: Base-Base interactions energy: -416.853 where: short stacking energy: -161.991 Base-Backbone interact. energy: -0.042 local terms energy: -139.430301 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -546.180745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.180745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364391 (E_RNA) where: Base-Base interactions energy: -407.935 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.003 local terms energy: -139.413984 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -555.096561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.096561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694798 (E_RNA) where: Base-Base interactions energy: -395.258 where: short stacking energy: -151.312 Base-Backbone interact. energy: -0.010 local terms energy: -160.427250 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -50.673 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: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -536.395460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.395460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712011 (E_RNA) where: Base-Base interactions energy: -394.705 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.003 local terms energy: -142.004242 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -48.863 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: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -521.871510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.871510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.180378 (E_RNA) where: Base-Base interactions energy: -390.197 where: short stacking energy: -143.043 Base-Backbone interact. energy: -0.052 local terms energy: -131.931381 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -46.465 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: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -596.153309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.153309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.329568 (E_RNA) where: Base-Base interactions energy: -425.427 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.004 local terms energy: -170.899112 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -52.538 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -583.824597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.824597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.995775 (E_RNA) where: Base-Base interactions energy: -419.873 where: short stacking energy: -158.503 Base-Backbone interact. energy: -0.004 local terms energy: -164.118130 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -49.327 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: 294 Temperature: 1.000000 Total energy: -577.188766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.642617 (E_RNA) where: Base-Base interactions energy: -415.893 where: short stacking energy: -160.236 Base-Backbone interact. energy: -0.035 local terms energy: -161.714144 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -567.611962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.611962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830879 (E_RNA) where: Base-Base interactions energy: -419.728 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.002 local terms energy: -148.100897 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -48.685 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -556.351896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.865923 (E_RNA) where: Base-Base interactions energy: -401.462 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.003 local terms energy: -155.401068 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -49.787 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: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -548.341105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.540364 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -156.211 Base-Backbone interact. energy: -0.003 local terms energy: -147.787778 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -543.657936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.657936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.036615 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.012 local terms energy: -153.642053 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.658 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: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -549.008958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.008958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.343528 (E_RNA) where: Base-Base interactions energy: -407.585 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.001 local terms energy: -142.005560 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -525.645000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.645000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.934200 (E_RNA) where: Base-Base interactions energy: -389.915 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.015 local terms energy: -136.004548 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -49.054 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: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -510.906374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.906374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.928927 (E_RNA) where: Base-Base interactions energy: -371.884 where: short stacking energy: -143.216 Base-Backbone interact. energy: -0.041 local terms energy: -141.003833 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -592.354233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.529650 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -166.495 Base-Backbone interact. energy: -0.000 local terms energy: -159.581280 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -50.815 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -580.499960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.499960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.977524 (E_RNA) where: Base-Base interactions energy: -417.010 where: short stacking energy: -159.793 Base-Backbone interact. energy: 0.051 local terms energy: -164.018402 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -53.020 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -577.259325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.410593 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.001 local terms energy: -156.661571 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -48.611 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -572.967709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.967709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.522949 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -153.241 Base-Backbone interact. energy: -0.001 local terms energy: -165.336705 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -24.246 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -573.795443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.795443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.914419 (E_RNA) where: Base-Base interactions energy: -419.211 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.001 local terms energy: -154.702387 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -49.576 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -549.865445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.865445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080172 (E_RNA) where: Base-Base interactions energy: -398.240 where: short stacking energy: -146.149 Base-Backbone interact. energy: -0.002 local terms energy: -151.837836 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -46.169 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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -548.160784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.219567 (E_RNA) where: Base-Base interactions energy: -398.628 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.012 local terms energy: -149.579173 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -50.051 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -544.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.117892 (E_RNA) where: Base-Base interactions energy: -407.673 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.014 local terms energy: -137.430416 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -46.590 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: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -519.846543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.846543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.168674 (E_RNA) where: Base-Base interactions energy: -391.316 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.001 local terms energy: -128.851556 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -44.470 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: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -492.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070479 (E_RNA) where: Base-Base interactions energy: -366.791 where: short stacking energy: -144.750 Base-Backbone interact. energy: 3.176 local terms energy: -132.456260 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -42.357 Dist. restrs. and SS energy: 3.532 (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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -592.219649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.219649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.340657 (E_RNA) where: Base-Base interactions energy: -426.919 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.005 local terms energy: -165.417262 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.831 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: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -587.589008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.822902 (E_RNA) where: Base-Base interactions energy: -430.615 where: short stacking energy: -165.920 Base-Backbone interact. energy: -0.002 local terms energy: -157.329400 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -578.893384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.893384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.193729 (E_RNA) where: Base-Base interactions energy: -417.252 where: short stacking energy: -162.866 Base-Backbone interact. energy: 0.403 local terms energy: -162.345490 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -50.172 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: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -571.831291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.104047 (E_RNA) where: Base-Base interactions energy: -418.617 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.008 local terms energy: -153.478783 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -49.137 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: 296 Temperature: 1.100000 Total energy: -568.748014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.748014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.030262 (E_RNA) where: Base-Base interactions energy: -410.492 where: short stacking energy: -153.490 Base-Backbone interact. energy: 0.332 local terms energy: -158.870267 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -48.476 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: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -553.867458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.867458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.058414 (E_RNA) where: Base-Base interactions energy: -406.833 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.001 local terms energy: -147.224445 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -548.276246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.276246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.468996 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.003 local terms energy: -144.054590 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -45.947 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -548.260836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.260836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561254 (E_RNA) where: Base-Base interactions energy: -398.748 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.162 local terms energy: -149.651175 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -536.016866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.084643 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.004 local terms energy: -145.153635 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -505.797055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.797055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.078239 (E_RNA) where: Base-Base interactions energy: -378.674 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.001 local terms energy: -127.403948 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -595.082369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.082369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.378027 (E_RNA) where: Base-Base interactions energy: -416.806 where: short stacking energy: -158.751 Base-Backbone interact. energy: 0.363 local terms energy: -178.934861 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.872 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -584.831122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.831122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.977750 (E_RNA) where: Base-Base interactions energy: -421.129 where: short stacking energy: -158.391 Base-Backbone interact. energy: -0.001 local terms energy: -163.916378 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -574.087464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.087464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778236 (E_RNA) where: Base-Base interactions energy: -413.086 where: short stacking energy: -161.409 Base-Backbone interact. energy: -0.035 local terms energy: -161.657210 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -24.704 tors. eta vs tors. theta energy: -52.382 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -562.141316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.141316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.816321 (E_RNA) where: Base-Base interactions energy: -410.171 where: short stacking energy: -155.421 Base-Backbone interact. energy: -0.007 local terms energy: -152.637650 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.187 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -563.539084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.539084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.380953 (E_RNA) where: Base-Base interactions energy: -399.339 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.002 local terms energy: -165.039405 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -52.164 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -560.694618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088447 (E_RNA) where: Base-Base interactions energy: -400.329 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.020 local terms energy: -160.739147 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -48.853 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -540.031503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.031503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.488941 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -151.784 Base-Backbone interact. energy: -0.011 local terms energy: -142.380133 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -47.809 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: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -528.940599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319663 (E_RNA) where: Base-Base interactions energy: -389.776 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.002 local terms energy: -139.542405 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -555.279502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.279502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484752 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.003 local terms energy: -144.681703 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.001 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -514.151627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.151627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.577418 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -137.720 Base-Backbone interact. energy: -0.003 local terms energy: -138.582204 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -45.816 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: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -589.144785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.144785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.267552 (E_RNA) where: Base-Base interactions energy: -422.493 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.003 local terms energy: -166.771753 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.466 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: 298 Temperature: 0.950000 Total energy: -580.592204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737065 (E_RNA) where: Base-Base interactions energy: -418.385 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.156 local terms energy: -162.195848 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.777 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: 298 Temperature: 1.000000 Total energy: -578.219775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.219775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.462316 (E_RNA) where: Base-Base interactions energy: -413.755 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.706405 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.799 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: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -566.178185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.178185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.392824 (E_RNA) where: Base-Base interactions energy: -414.075 where: short stacking energy: -157.220 Base-Backbone interact. energy: -0.005 local terms energy: -152.312836 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -568.814005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.352549 (E_RNA) where: Base-Base interactions energy: -405.433 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.002 local terms energy: -163.917592 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -50.800 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -547.411703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.411703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564287 (E_RNA) where: Base-Base interactions energy: -399.250 where: short stacking energy: -149.804 Base-Backbone interact. energy: -0.007 local terms energy: -148.307707 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -47.666 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -537.854160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.854160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.266351 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.002 local terms energy: -144.962171 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -547.386169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.386169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.593865 (E_RNA) where: Base-Base interactions energy: -408.927 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.021 local terms energy: -138.646011 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -533.440226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.440226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.160584 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -145.549 Base-Backbone interact. energy: -0.000 local terms energy: -141.180228 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -525.286060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.286060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.616693 (E_RNA) where: Base-Base interactions energy: -393.122 where: short stacking energy: -150.225 Base-Backbone interact. energy: -0.003 local terms energy: -132.491149 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.927 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -591.224017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.224017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.319669 (E_RNA) where: Base-Base interactions energy: -422.337 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.071 local terms energy: -168.911438 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -52.319 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: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -578.458307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.458307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.615062 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -164.218 Base-Backbone interact. energy: -0.001 local terms energy: -151.634602 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -576.967176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.249311 (E_RNA) where: Base-Base interactions energy: -408.685 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.001 local terms energy: -168.563090 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -49.323 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -561.556902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.556902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.672647 (E_RNA) where: Base-Base interactions energy: -417.832 where: short stacking energy: -162.413 Base-Backbone interact. energy: -0.004 local terms energy: -143.836409 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.350 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: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -566.639009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769282 (E_RNA) where: Base-Base interactions energy: -405.944 where: short stacking energy: -151.833 Base-Backbone interact. energy: -0.002 local terms energy: -160.823610 where: bonds (distance) C4'-P energy: -30.358 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -30.977 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.234 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: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -542.529054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.529054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.815414 (E_RNA) where: Base-Base interactions energy: -404.457 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.001 local terms energy: -138.356852 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -531.164495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.164495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.398349 (E_RNA) where: Base-Base interactions energy: -396.898 where: short stacking energy: -144.153 Base-Backbone interact. energy: -0.004 local terms energy: -134.496256 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -542.663280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.945573 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -141.538 Base-Backbone interact. energy: -0.003 local terms energy: -146.970204 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -48.376 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: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -530.862869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.862869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.671154 (E_RNA) where: Base-Base interactions energy: -394.429 where: short stacking energy: -148.409 Base-Backbone interact. energy: -0.001 local terms energy: -137.240552 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -513.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438539 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -149.823 Base-Backbone interact. energy: -0.042 local terms energy: -120.775595 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -12.044 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -583.877170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.877170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.000220 (E_RNA) where: Base-Base interactions energy: -427.871 where: short stacking energy: -162.230 Base-Backbone interact. energy: -0.001 local terms energy: -157.391883 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -581.558365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.558365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.700972 (E_RNA) where: Base-Base interactions energy: -422.822 where: short stacking energy: -158.219 Base-Backbone interact. energy: -0.001 local terms energy: -158.877050 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -50.237 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -576.019636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.019636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207686 (E_RNA) where: Base-Base interactions energy: -423.700 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.010 local terms energy: -152.498157 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -51.683 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: 300 Temperature: 1.050000 Total energy: -568.006764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.006764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.136070 (E_RNA) where: Base-Base interactions energy: -416.035 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.007 local terms energy: -152.094284 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -563.440509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.440509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.747991 (E_RNA) where: Base-Base interactions energy: -416.589 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.233 local terms energy: -146.926020 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -50.828 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: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -554.488117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.859839 (E_RNA) where: Base-Base interactions energy: -404.788 where: short stacking energy: -150.976 Base-Backbone interact. energy: -0.001 local terms energy: -150.070843 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -46.322 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: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -547.942741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.778734 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -148.783 Base-Backbone interact. energy: -0.000 local terms energy: -154.049546 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -536.627935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.627935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.110436 (E_RNA) where: Base-Base interactions energy: -396.860 where: short stacking energy: -145.152 Base-Backbone interact. energy: -0.043 local terms energy: -140.208000 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -42.999 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -549.528048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.528048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.036896 (E_RNA) where: Base-Base interactions energy: -405.125 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.002 local terms energy: -144.909777 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -48.722 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: 300 Temperature: 1.350000 Total energy: -526.757190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.757190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.987408 (E_RNA) where: Base-Base interactions energy: -388.954 where: short stacking energy: -144.231 Base-Backbone interact. energy: -0.006 local terms energy: -138.027734 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -47.318 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: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -582.095400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.095400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.189463 (E_RNA) where: Base-Base interactions energy: -415.838 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.002 local terms energy: -166.349572 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -49.285 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -578.839948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.183325 (E_RNA) where: Base-Base interactions energy: -424.101 where: short stacking energy: -164.532 Base-Backbone interact. energy: -0.240 local terms energy: -154.842200 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -574.513011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.035244 (E_RNA) where: Base-Base interactions energy: -409.964 where: short stacking energy: -162.013 Base-Backbone interact. energy: -0.001 local terms energy: -165.070306 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -563.123955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.123955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.347754 (E_RNA) where: Base-Base interactions energy: -416.001 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -147.345953 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -49.093 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: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -561.777969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.427043 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -159.943 Base-Backbone interact. energy: -0.001 local terms energy: -146.775052 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -568.682605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.682605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130409 (E_RNA) where: Base-Base interactions energy: -403.159 where: short stacking energy: -156.457 Base-Backbone interact. energy: -0.003 local terms energy: -165.968562 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -51.712 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: 4 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -543.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974629 (E_RNA) where: Base-Base interactions energy: -396.509 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.042 local terms energy: -147.423635 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -49.087 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: 301 Temperature: 1.250000 Total energy: -527.869267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.711774 (E_RNA) where: Base-Base interactions energy: -376.353 where: short stacking energy: -136.585 Base-Backbone interact. energy: -0.006 local terms energy: -152.352423 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -532.750543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.750543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.000231 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -152.024 Base-Backbone interact. energy: -0.002 local terms energy: -148.147473 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -518.040464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.040464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.474414 (E_RNA) where: Base-Base interactions energy: -385.744 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.045 local terms energy: -132.743962 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.199880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.199880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.499912 (E_RNA) where: Base-Base interactions energy: -428.524 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.000 local terms energy: -166.975026 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -575.077058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.077058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.170917 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -160.462 Base-Backbone interact. energy: -0.001 local terms energy: -161.450030 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -51.932 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -590.210466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.210466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.306573 (E_RNA) where: Base-Base interactions energy: -428.061 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.290 local terms energy: -161.955406 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -568.393404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532204 (E_RNA) where: Base-Base interactions energy: -407.563 where: short stacking energy: -151.837 Base-Backbone interact. energy: -0.001 local terms energy: -160.968869 where: bonds (distance) C4'-P energy: -30.247 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -49.831 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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -562.870524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.870524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.174794 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -153.922 Base-Backbone interact. energy: -0.003 local terms energy: -158.470335 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -46.485 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -552.806281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.806281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.322007 (E_RNA) where: Base-Base interactions energy: -406.939 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.084 local terms energy: -146.299525 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -49.035 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: 302 Temperature: 1.200000 Total energy: -543.603753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.603753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.842318 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.002 local terms energy: -132.956733 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -47.738 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: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -527.603562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.603562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.950918 (E_RNA) where: Base-Base interactions energy: -384.260 where: short stacking energy: -146.801 Base-Backbone interact. energy: -0.043 local terms energy: -143.647955 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.929 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -531.554303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.554303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.154407 (E_RNA) where: Base-Base interactions energy: -394.127 where: short stacking energy: -152.534 Base-Backbone interact. energy: -0.009 local terms energy: -138.759928 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -504.338006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.338006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.770987 (E_RNA) where: Base-Base interactions energy: -371.669 where: short stacking energy: -140.058 Base-Backbone interact. energy: -0.221 local terms energy: -132.880495 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -45.542 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: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -595.971178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.971178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.090491 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -160.600 Base-Backbone interact. energy: -0.004 local terms energy: -175.418959 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -52.104 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: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -586.463525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.463525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.548339 (E_RNA) where: Base-Base interactions energy: -425.225 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.001 local terms energy: -161.322391 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -53.708 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -576.604547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.604547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.886506 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.002 local terms energy: -166.299138 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -51.407 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -575.543742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.543742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.817001 (E_RNA) where: Base-Base interactions energy: -414.092 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.241 local terms energy: -161.483210 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -47.514 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: 303 Temperature: 1.100000 Total energy: -559.560402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.560402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.924461 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.005 local terms energy: -151.195011 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -550.036796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.036796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.357706 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.001 local terms energy: -146.599753 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -47.773 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -552.966138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.966138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055792 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.001 local terms energy: -142.581205 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.704 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: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -533.343817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.343817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.867466 (E_RNA) where: Base-Base interactions energy: -392.128 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.026 local terms energy: -141.713562 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -49.078 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: 4 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -535.161798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553481 (E_RNA) where: Base-Base interactions energy: -390.643 where: short stacking energy: -149.585 Base-Backbone interact. energy: -0.003 local terms energy: -144.907309 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -519.516591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.938701 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -137.354 Base-Backbone interact. energy: -0.017 local terms energy: -157.016776 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -46.287 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -593.176515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.176515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.427445 (E_RNA) where: Base-Base interactions energy: -422.570 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.005 local terms energy: -170.852161 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -51.227 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: 304 Temperature: 0.950000 Total energy: -589.127019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.127019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.355445 (E_RNA) where: Base-Base interactions energy: -422.532 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.001 local terms energy: -166.822632 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -583.198867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.198867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.380836 (E_RNA) where: Base-Base interactions energy: -424.484 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.001 local terms energy: -158.895686 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -50.220 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -571.444512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.444512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.882852 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.001 local terms energy: -168.056253 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.088 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -561.917285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.311798 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.006 local terms energy: -157.417643 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -48.359 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: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -555.647115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.647115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941845 (E_RNA) where: Base-Base interactions energy: -410.370 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.002 local terms energy: -145.570118 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -545.281343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.281343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.771594 (E_RNA) where: Base-Base interactions energy: -395.080 where: short stacking energy: -144.782 Base-Backbone interact. energy: -0.233 local terms energy: -150.458932 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -47.120 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: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -541.703681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965423 (E_RNA) where: Base-Base interactions energy: -403.820 where: short stacking energy: -152.514 Base-Backbone interact. energy: -0.004 local terms energy: -138.142122 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -536.914842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.914842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.179530 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.125 local terms energy: -146.867290 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.910 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -519.775811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.775811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.104209 (E_RNA) where: Base-Base interactions energy: -382.210 where: short stacking energy: -141.633 Base-Backbone interact. energy: -0.001 local terms energy: -137.893242 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -597.343443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.540177 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -169.109 Base-Backbone interact. energy: -0.000 local terms energy: -166.771150 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -52.205 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: 6 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -583.242498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402139 (E_RNA) where: Base-Base interactions energy: -428.484 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.002 local terms energy: -154.916503 where: bonds (distance) C4'-P energy: -29.936 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -51.045 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: 305 Temperature: 1.000000 Total energy: -579.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.128682 (E_RNA) where: Base-Base interactions energy: -419.889 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.002 local terms energy: -160.237470 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -578.716452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.716452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.888650 (E_RNA) where: Base-Base interactions energy: -418.130 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.018 local terms energy: -160.740767 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.815 tors. eta vs tors. theta energy: -50.130 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -556.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.387683 (E_RNA) where: Base-Base interactions energy: -408.139 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.026 local terms energy: -148.222173 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -51.104 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: 305 Temperature: 1.150000 Total energy: -552.026439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.026439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.704350 (E_RNA) where: Base-Base interactions energy: -393.752 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.070 local terms energy: -158.882490 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -535.496713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.804363 (E_RNA) where: Base-Base interactions energy: -384.642 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.011 local terms energy: -151.151067 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -47.047 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: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -540.770258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.770258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.104206 (E_RNA) where: Base-Base interactions energy: -400.035 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.002 local terms energy: -141.067610 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -46.019 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: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -523.962989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.962989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709066 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.001 local terms energy: -129.395002 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -12.531 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -517.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541286 (E_RNA) where: Base-Base interactions energy: -388.887 where: short stacking energy: -148.264 Base-Backbone interact. energy: -0.002 local terms energy: -129.651609 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -46.591 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -589.314433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.314433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.695721 (E_RNA) where: Base-Base interactions energy: -424.527 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.395 local terms energy: -164.773458 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.670 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: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -577.834562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.834562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.985981 (E_RNA) where: Base-Base interactions energy: -423.141 where: short stacking energy: -159.567 Base-Backbone interact. energy: -0.002 local terms energy: -154.843094 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -583.706604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.736519 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -160.439 Base-Backbone interact. energy: -0.000 local terms energy: -166.150712 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -50.792 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -565.221903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.221903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.317343 (E_RNA) where: Base-Base interactions energy: -410.655 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.016 local terms energy: -154.646127 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -48.521 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -565.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.083136 (E_RNA) where: Base-Base interactions energy: -411.907 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.002 local terms energy: -154.173935 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -49.073 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: 306 Temperature: 1.150000 Total energy: -571.106330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.300422 (E_RNA) where: Base-Base interactions energy: -420.904 where: short stacking energy: -160.836 Base-Backbone interact. energy: -0.010 local terms energy: -150.386528 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.997 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -540.168999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.859224 (E_RNA) where: Base-Base interactions energy: -391.640 where: short stacking energy: -150.308 Base-Backbone interact. energy: -0.133 local terms energy: -149.086749 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -530.867043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.867043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.135324 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -138.457 Base-Backbone interact. energy: -0.001 local terms energy: -152.478019 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.259 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -537.323513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.323513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.154631 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -148.327 Base-Backbone interact. energy: -0.003 local terms energy: -154.997787 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -526.962320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.962320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.360861 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.002 local terms energy: -136.524556 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -586.103030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.103030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.377621 (E_RNA) where: Base-Base interactions energy: -424.704 where: short stacking energy: -159.247 Base-Backbone interact. energy: 0.001 local terms energy: -161.675148 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -35.019 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -49.250 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: 307 Temperature: 0.950000 Total energy: -583.411913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.411913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.597606 (E_RNA) where: Base-Base interactions energy: -422.228 where: short stacking energy: -159.604 Base-Backbone interact. energy: -0.000 local terms energy: -161.368856 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -52.294 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -572.517861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.517861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.935282 (E_RNA) where: Base-Base interactions energy: -412.259 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.003 local terms energy: -160.673057 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -569.645731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.645731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.869121 (E_RNA) where: Base-Base interactions energy: -408.106 where: short stacking energy: -157.671 Base-Backbone interact. energy: -0.021 local terms energy: -162.093249 where: bonds (distance) C4'-P energy: -34.298 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -557.486490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.609646 (E_RNA) where: Base-Base interactions energy: -408.804 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.010 local terms energy: -148.796434 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -49.352 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -561.577000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.577000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.110967 (E_RNA) where: Base-Base interactions energy: -416.197 where: short stacking energy: -160.201 Base-Backbone interact. energy: -0.239 local terms energy: -145.674922 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -52.629 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -541.507431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.858380 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -150.605 Base-Backbone interact. energy: -0.001 local terms energy: -149.873614 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -546.335779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.420410 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.044 local terms energy: -143.378934 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -49.369 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: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -545.600483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.600483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047450 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.001 local terms energy: -147.857368 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -511.934012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.379131 (E_RNA) where: Base-Base interactions energy: -378.910 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.023 local terms energy: -133.446513 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -590.496517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.496517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.781316 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.134 local terms energy: -168.534475 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -590.642176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.642176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.921645 (E_RNA) where: Base-Base interactions energy: -428.708 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.003 local terms energy: -162.209978 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -50.154 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: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -590.305190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.305190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.357453 (E_RNA) where: Base-Base interactions energy: -423.653 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.001 local terms energy: -166.704095 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -565.071819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.563761 (E_RNA) where: Base-Base interactions energy: -413.013 where: short stacking energy: -162.976 Base-Backbone interact. energy: -0.002 local terms energy: -152.656320 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -577.375202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.375202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.589715 (E_RNA) where: Base-Base interactions energy: -421.658 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.001 local terms energy: -155.931201 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -52.091 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: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -546.273573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.273573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553536 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.011 local terms energy: -142.195082 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -553.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.889514 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.001 local terms energy: -148.097400 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -530.502077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.979399 (E_RNA) where: Base-Base interactions energy: -387.551 where: short stacking energy: -144.248 Base-Backbone interact. energy: -0.212 local terms energy: -143.217075 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -44.287 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: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -538.705260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.705260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.229686 (E_RNA) where: Base-Base interactions energy: -392.765 where: short stacking energy: -148.919 Base-Backbone interact. energy: -0.001 local terms energy: -146.463365 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -48.731 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -538.868927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.384918 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.002 local terms energy: -141.399492 where: bonds (distance) C4'-P energy: -21.042 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -598.904640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.904640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.130299 (E_RNA) where: Base-Base interactions energy: -432.497 where: short stacking energy: -164.528 Base-Backbone interact. energy: -0.000 local terms energy: -166.632895 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.631 tors. eta vs tors. theta energy: -51.228 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: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -573.131814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.131814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.432223 (E_RNA) where: Base-Base interactions energy: -418.485 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.002 local terms energy: -154.944559 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -48.430 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -581.964955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.964955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.187384 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.001 local terms energy: -159.283502 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -50.586 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: 1 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -580.515004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.515004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.880897 (E_RNA) where: Base-Base interactions energy: -420.044 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.001 local terms energy: -160.836244 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -563.839209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.839209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.498950 (E_RNA) where: Base-Base interactions energy: -415.844 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.001 local terms energy: -150.523136 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -534.379507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.379507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465674 (E_RNA) where: Base-Base interactions energy: -386.586 where: short stacking energy: -148.631 Base-Backbone interact. energy: -0.000 local terms energy: -148.878717 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -536.665405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.050464 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.006 local terms energy: -140.613688 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -46.540 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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -533.242565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.242565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101007 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -151.057 Base-Backbone interact. energy: -0.001 local terms energy: -141.669283 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -44.093 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: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -528.782325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092434 (E_RNA) where: Base-Base interactions energy: -382.752 where: short stacking energy: -145.610 Base-Backbone interact. energy: -0.304 local terms energy: -146.035872 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -545.215748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.215748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.321491 (E_RNA) where: Base-Base interactions energy: -400.815 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.007 local terms energy: -144.834210 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -48.653 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -583.457943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.528565 (E_RNA) where: Base-Base interactions energy: -422.111 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.009 local terms energy: -161.408900 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -50.710 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: 310 Temperature: 0.950000 Total energy: -583.344837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.344837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.408226 (E_RNA) where: Base-Base interactions energy: -422.885 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.002 local terms energy: -160.521331 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -50.399 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: 1 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -573.772288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.772288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.870267 (E_RNA) where: Base-Base interactions energy: -418.936 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.042 local terms energy: -154.892593 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -48.413 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -558.517950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.517950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.913224 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.008 local terms energy: -146.343286 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -46.893 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -563.066802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.066802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.143412 (E_RNA) where: Base-Base interactions energy: -408.674 where: short stacking energy: -156.162 Base-Backbone interact. energy: -0.024 local terms energy: -155.137790 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -540.154604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.724282 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.006 local terms energy: -152.116398 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -42.283 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -549.432601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.820741 (E_RNA) where: Base-Base interactions energy: -391.815 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.001 local terms energy: -158.004858 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.141 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: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -526.310837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.310837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.039745 (E_RNA) where: Base-Base interactions energy: -382.310 where: short stacking energy: -148.036 Base-Backbone interact. energy: -0.003 local terms energy: -144.726926 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -536.957777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.431339 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -141.849 Base-Backbone interact. energy: -0.157 local terms energy: -145.133898 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -522.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.986650 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.036 local terms energy: -143.274928 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -31.839 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -584.004821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.004821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.271416 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -162.791 Base-Backbone interact. energy: -0.001 local terms energy: -158.141022 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -580.689293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.689293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.867965 (E_RNA) where: Base-Base interactions energy: -420.312 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.001 local terms energy: -160.555230 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -48.608 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: 311 Temperature: 1.000000 Total energy: -578.955514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.015283 (E_RNA) where: Base-Base interactions energy: -422.636 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.239 local terms energy: -156.140294 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -51.556 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: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -565.638984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.638984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.186958 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.003 local terms energy: -162.318240 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -549.972674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.506048 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -149.933 Base-Backbone interact. energy: -0.006 local terms energy: -147.310707 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -46.988 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -555.469490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.469490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.691336 (E_RNA) where: Base-Base interactions energy: -409.210 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.213 local terms energy: -146.803521 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -527.293622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.293622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.981601 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.003 local terms energy: -144.657265 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -48.014 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -541.980827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.980827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369495 (E_RNA) where: Base-Base interactions energy: -399.284 where: short stacking energy: -152.420 Base-Backbone interact. energy: -0.007 local terms energy: -143.077851 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -541.328447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571842 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -153.794 Base-Backbone interact. energy: -0.042 local terms energy: -140.195927 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -48.851 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: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -518.514045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.514045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.103805 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.002 local terms energy: -146.595590 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -592.655723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.774224 (E_RNA) where: Base-Base interactions energy: -429.552 where: short stacking energy: -165.005 Base-Backbone interact. energy: -0.001 local terms energy: -163.221372 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -50.160 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: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -579.790351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.790351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.060196 (E_RNA) where: Base-Base interactions energy: -421.534 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.001 local terms energy: -158.525362 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -49.884 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: 312 Temperature: 1.000000 Total energy: -577.642946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.642946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942682 (E_RNA) where: Base-Base interactions energy: -414.930 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.014 local terms energy: -162.998267 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -50.833 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -574.229058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.229058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.642524 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -158.376 Base-Backbone interact. energy: -0.001 local terms energy: -161.373214 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -48.158 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -558.770246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.770246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.456218 (E_RNA) where: Base-Base interactions energy: -410.725 where: short stacking energy: -157.896 Base-Backbone interact. energy: -0.032 local terms energy: -148.699392 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -52.400 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -558.362739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.697358 (E_RNA) where: Base-Base interactions energy: -406.957 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.000 local terms energy: -151.739818 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.647 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: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -543.234306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.234306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.955251 (E_RNA) where: Base-Base interactions energy: -391.985 where: short stacking energy: -146.419 Base-Backbone interact. energy: -0.003 local terms energy: -151.968161 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -541.077450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.077450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.341398 (E_RNA) where: Base-Base interactions energy: -399.042 where: short stacking energy: -150.568 Base-Backbone interact. energy: -0.006 local terms energy: -142.293955 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -48.788 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: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -538.930131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.930131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218557 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -141.093 Base-Backbone interact. energy: -0.001 local terms energy: -145.228450 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -49.623 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -533.209961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.209961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545930 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -140.893 Base-Backbone interact. energy: -0.001 local terms energy: -148.643960 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -590.932691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.932691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.191382 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -162.251 Base-Backbone interact. energy: -0.042 local terms energy: -164.320271 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -49.632 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -576.968913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.968913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.132899 (E_RNA) where: Base-Base interactions energy: -417.122 where: short stacking energy: -157.601 Base-Backbone interact. energy: -0.045 local terms energy: -162.447767 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -560.565828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.565828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.931451 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -158.686 Base-Backbone interact. energy: -0.001 local terms energy: -146.407904 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -47.735 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: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -559.846896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.846896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361005 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -162.654 Base-Backbone interact. energy: -0.068 local terms energy: -139.105826 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -48.688 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: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -568.168661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.168661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574825 (E_RNA) where: Base-Base interactions energy: -416.141 where: short stacking energy: -161.169 Base-Backbone interact. energy: -0.003 local terms energy: -152.430786 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -49.609 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: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -552.211223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.211223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584407 (E_RNA) where: Base-Base interactions energy: -406.325 where: short stacking energy: -154.130 Base-Backbone interact. energy: -0.239 local terms energy: -146.020044 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -46.917 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -527.945750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.945750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.515395 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.003 local terms energy: -147.096815 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -541.130236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.130236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.230768 (E_RNA) where: Base-Base interactions energy: -394.152 where: short stacking energy: -145.807 Base-Backbone interact. energy: -0.000 local terms energy: -147.078433 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.752 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -534.911314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530959 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -149.840 Base-Backbone interact. energy: -0.005 local terms energy: -146.208715 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -527.648068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.385677 (E_RNA) where: Base-Base interactions energy: -376.740 where: short stacking energy: -143.672 Base-Backbone interact. energy: -0.001 local terms energy: -151.644702 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -46.712 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -595.580074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.580074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748772 (E_RNA) where: Base-Base interactions energy: -428.728 where: short stacking energy: -167.354 Base-Backbone interact. energy: -0.002 local terms energy: -167.019080 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -50.456 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: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.076811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.076811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.266451 (E_RNA) where: Base-Base interactions energy: -433.213 where: short stacking energy: -166.218 Base-Backbone interact. energy: -0.002 local terms energy: -153.529132 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -565.943763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.943763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.107317 (E_RNA) where: Base-Base interactions energy: -411.051 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.001 local terms energy: -155.055095 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -49.304 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: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -574.314804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.707411 (E_RNA) where: Base-Base interactions energy: -409.629 where: short stacking energy: -156.177 Base-Backbone interact. energy: -0.000 local terms energy: -165.077836 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -560.229318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.770831 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.324 local terms energy: -153.373783 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -559.135115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.429970 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.002 local terms energy: -156.324838 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -50.043 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: 314 Temperature: 1.200000 Total energy: -541.231791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.231791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.967738 (E_RNA) where: Base-Base interactions energy: -386.072 where: short stacking energy: -147.478 Base-Backbone interact. energy: -0.016 local terms energy: -156.261244 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.736 (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: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -527.897295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.897295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.984946 (E_RNA) where: Base-Base interactions energy: -390.118 where: short stacking energy: -145.840 Base-Backbone interact. energy: 0.129 local terms energy: -137.995836 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -46.535 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: 9, replica: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -542.004101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.004101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.585147 (E_RNA) where: Base-Base interactions energy: -401.284 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.002 local terms energy: -143.096179 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -511.858617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491595 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -149.183 Base-Backbone interact. energy: -0.000 local terms energy: -137.369892 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.296 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -588.397428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.397428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.578611 (E_RNA) where: Base-Base interactions energy: -420.211 where: short stacking energy: -160.375 Base-Backbone interact. energy: -0.002 local terms energy: -168.365965 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -51.018 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -580.148728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.148728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.620392 (E_RNA) where: Base-Base interactions energy: -414.810 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.004 local terms energy: -167.099011 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -51.283 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -565.616747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.935999 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -153.448 Base-Backbone interact. energy: -0.001 local terms energy: -156.208965 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -33.979 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -577.349734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.349734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.627318 (E_RNA) where: Base-Base interactions energy: -416.134 where: short stacking energy: -159.209 Base-Backbone interact. energy: -0.003 local terms energy: -161.490327 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -562.706198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.706198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.951541 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.004 local terms energy: -159.145175 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -49.582 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: 315 Temperature: 1.150000 Total energy: -558.708411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908855 (E_RNA) where: Base-Base interactions energy: -409.990 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.001 local terms energy: -148.917865 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.138 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: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -541.396448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.396448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.661240 (E_RNA) where: Base-Base interactions energy: -399.989 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.001 local terms energy: -142.312032 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -524.149559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483861 (E_RNA) where: Base-Base interactions energy: -397.490 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.002 local terms energy: -126.992485 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -44.331 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: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -532.560384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.560384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.051240 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -151.179 Base-Backbone interact. energy: -0.002 local terms energy: -134.343681 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -524.359665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.622079 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -139.691 Base-Backbone interact. energy: -0.044 local terms energy: -138.788991 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -45.020 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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -594.449469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.449469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.630455 (E_RNA) where: Base-Base interactions energy: -428.021 where: short stacking energy: -164.597 Base-Backbone interact. energy: -0.041 local terms energy: -166.567556 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -52.583 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -584.287140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.287140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.385471 (E_RNA) where: Base-Base interactions energy: -423.905 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.002 local terms energy: -161.648404 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -578.379753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.379753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.584202 (E_RNA) where: Base-Base interactions energy: -425.160 where: short stacking energy: -160.811 Base-Backbone interact. energy: -0.003 local terms energy: -153.421521 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.300 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -560.041856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.041856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.435685 (E_RNA) where: Base-Base interactions energy: -406.564 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.003 local terms energy: -153.867900 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -48.812 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: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -557.984963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.984963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.154793 (E_RNA) where: Base-Base interactions energy: -404.801 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.002 local terms energy: -153.352229 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -48.827 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -555.934767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.934767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453837 (E_RNA) where: Base-Base interactions energy: -409.823 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.001 local terms energy: -146.630194 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -50.867 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: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -538.099144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.468471 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.005 local terms energy: -135.057380 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -48.132 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -537.826340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.156873 (E_RNA) where: Base-Base interactions energy: -402.139 where: short stacking energy: -154.393 Base-Backbone interact. energy: -0.288 local terms energy: -135.729487 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -46.819 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: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -534.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591917 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.016 local terms energy: -142.581172 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -532.655046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.655046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.801391 (E_RNA) where: Base-Base interactions energy: -400.405 where: short stacking energy: -150.497 Base-Backbone interact. energy: -0.002 local terms energy: -132.394686 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -47.481 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -587.276384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.276384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.656898 (E_RNA) where: Base-Base interactions energy: -422.971 where: short stacking energy: -159.251 Base-Backbone interact. energy: -0.001 local terms energy: -164.684628 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.033 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: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -589.241656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.241656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.438954 (E_RNA) where: Base-Base interactions energy: -419.693 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.002 local terms energy: -169.744152 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -52.332 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: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -572.625333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.625333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.162892 (E_RNA) where: Base-Base interactions energy: -410.182 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.042 local terms energy: -163.018051 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -562.647017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858148 (E_RNA) where: Base-Base interactions energy: -408.243 where: short stacking energy: -158.172 Base-Backbone interact. energy: -0.001 local terms energy: -154.614112 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.163 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: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -555.873557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.873557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.063769 (E_RNA) where: Base-Base interactions energy: -406.679 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.043 local terms energy: -149.340904 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -48.275 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -532.857027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.857027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.069754 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -146.738 Base-Backbone interact. energy: -0.022 local terms energy: -144.055322 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -548.571713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.752152 (E_RNA) where: Base-Base interactions energy: -404.245 where: short stacking energy: -154.629 Base-Backbone interact. energy: -0.003 local terms energy: -144.504683 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -531.723904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.723904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427178 (E_RNA) where: Base-Base interactions energy: -385.788 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.197 local terms energy: -146.442032 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -46.374 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: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -530.713359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.713359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.821502 (E_RNA) where: Base-Base interactions energy: -398.640 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.004 local terms energy: -132.177991 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -536.644924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.644924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.002032 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.002 local terms energy: -138.456842 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.563 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: 7 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -601.052090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.052090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.116879 (E_RNA) where: Base-Base interactions energy: -425.942 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.001 local terms energy: -175.173795 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -52.056 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: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -585.430491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.430491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780057 (E_RNA) where: Base-Base interactions energy: -422.124 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.002 local terms energy: -163.653883 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -49.238 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -567.723402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.030530 (E_RNA) where: Base-Base interactions energy: -408.233 where: short stacking energy: -150.785 Base-Backbone interact. energy: -0.001 local terms energy: -159.796834 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -48.992 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -569.990416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.990416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.492388 (E_RNA) where: Base-Base interactions energy: -412.293 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.003 local terms energy: -158.197026 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -52.808 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -562.294302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.294302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.566756 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.001 local terms energy: -154.890136 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -51.240 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: 318 Temperature: 1.150000 Total energy: -539.284203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.284203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.830117 (E_RNA) where: Base-Base interactions energy: -399.307 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.213 local terms energy: -140.309439 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -46.812 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -541.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.953462 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -148.984 Base-Backbone interact. energy: -0.002 local terms energy: -142.641811 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -45.993 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: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -559.188731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.188731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.642524 (E_RNA) where: Base-Base interactions energy: -409.660 where: short stacking energy: -155.924 Base-Backbone interact. energy: -0.001 local terms energy: -149.981675 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -510.864885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.864885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.602799 (E_RNA) where: Base-Base interactions energy: -367.783 where: short stacking energy: -141.925 Base-Backbone interact. energy: 0.389 local terms energy: -144.208531 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -515.164833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.164833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.558660 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.007 local terms energy: -136.183853 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -47.614 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: 1, replica: 7 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -590.547127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.547127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.801406 (E_RNA) where: Base-Base interactions energy: -429.841 where: short stacking energy: -164.916 Base-Backbone interact. energy: -0.001 local terms energy: -160.960125 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.790 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -581.766004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.766004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.826700 (E_RNA) where: Base-Base interactions energy: -417.450 where: short stacking energy: -157.533 Base-Backbone interact. energy: -0.000 local terms energy: -164.376333 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -49.669 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -582.708450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.106963 (E_RNA) where: Base-Base interactions energy: -421.710 where: short stacking energy: -164.065 Base-Backbone interact. energy: -0.002 local terms energy: -161.394671 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -569.884357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.039289 (E_RNA) where: Base-Base interactions energy: -419.762 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.366 local terms energy: -149.911806 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -568.315967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.315967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372986 (E_RNA) where: Base-Base interactions energy: -411.605 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.003 local terms energy: -156.916396 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -49.588 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -554.754658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.754658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021612 (E_RNA) where: Base-Base interactions energy: -420.425 where: short stacking energy: -163.089 Base-Backbone interact. energy: -0.001 local terms energy: -134.594857 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -51.435 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -529.724415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.724415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998959 (E_RNA) where: Base-Base interactions energy: -395.939 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.002 local terms energy: -135.523936 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -554.401298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.401298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445907 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.000 local terms energy: -152.586414 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -27.666 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -47.972 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: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -526.740393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.282312 (E_RNA) where: Base-Base interactions energy: -389.154 where: short stacking energy: -147.616 Base-Backbone interact. energy: -0.059 local terms energy: -138.068709 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -514.418442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.418442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.275303 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -149.009 Base-Backbone interact. energy: -0.281 local terms energy: -134.880708 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -583.669365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793537 (E_RNA) where: Base-Base interactions energy: -423.392 where: short stacking energy: -161.731 Base-Backbone interact. energy: -0.004 local terms energy: -160.397330 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -580.633415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.811235 (E_RNA) where: Base-Base interactions energy: -420.002 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.002 local terms energy: -160.807893 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -50.819 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: 320 Temperature: 1.000000 Total energy: -579.409796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.409796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.594744 (E_RNA) where: Base-Base interactions energy: -420.941 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.002 local terms energy: -158.651867 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -571.359934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.359934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.028905 (E_RNA) where: Base-Base interactions energy: -413.320 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.002 local terms energy: -158.707607 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.819 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: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -557.349679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.753178 (E_RNA) where: Base-Base interactions energy: -412.001 where: short stacking energy: -156.067 Base-Backbone interact. energy: -0.001 local terms energy: -145.750985 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -50.015 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: 320 Temperature: 1.150000 Total energy: -561.236971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.236971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.375150 (E_RNA) where: Base-Base interactions energy: -418.088 where: short stacking energy: -162.519 Base-Backbone interact. energy: -0.001 local terms energy: -143.286192 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -50.959 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: 320 Temperature: 1.200000 Total energy: -528.977041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.977041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.621770 (E_RNA) where: Base-Base interactions energy: -383.357 where: short stacking energy: -136.799 Base-Backbone interact. energy: -0.021 local terms energy: -146.243367 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -44.370 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -536.079681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.079681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.556804 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.002 local terms energy: -142.113943 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -531.194827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461999 (E_RNA) where: Base-Base interactions energy: -391.395 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.002 local terms energy: -140.065654 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -517.350875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.050206 (E_RNA) where: Base-Base interactions energy: -382.000 where: short stacking energy: -143.599 Base-Backbone interact. energy: -0.001 local terms energy: -136.049094 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -597.471983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.471983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.869557 (E_RNA) where: Base-Base interactions energy: -429.517 where: short stacking energy: -167.165 Base-Backbone interact. energy: -0.001 local terms energy: -168.351559 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -52.048 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -582.318845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.318845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.851400 (E_RNA) where: Base-Base interactions energy: -425.201 where: short stacking energy: -166.842 Base-Backbone interact. energy: -0.001 local terms energy: -157.650061 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -577.570197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.570197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.910311 (E_RNA) where: Base-Base interactions energy: -416.987 where: short stacking energy: -156.636 Base-Backbone interact. energy: -0.001 local terms energy: -160.922410 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -572.404336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.533173 (E_RNA) where: Base-Base interactions energy: -421.603 where: short stacking energy: -161.862 Base-Backbone interact. energy: -0.001 local terms energy: -150.929006 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -566.947019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.947019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.099742 (E_RNA) where: Base-Base interactions energy: -406.871 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.001 local terms energy: -160.227344 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -29.071 tors. eta vs tors. theta energy: -52.047 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -565.376358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.376358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.523454 (E_RNA) where: Base-Base interactions energy: -416.885 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -148.942059 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -539.927463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.927463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.194189 (E_RNA) where: Base-Base interactions energy: -392.040 where: short stacking energy: -147.142 Base-Backbone interact. energy: -0.003 local terms energy: -148.151672 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.645 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: 321 Temperature: 1.250000 Total energy: -552.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.618976 (E_RNA) where: Base-Base interactions energy: -400.622 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.001 local terms energy: -151.996103 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -49.462 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -538.221162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417949 (E_RNA) where: Base-Base interactions energy: -396.478 where: short stacking energy: -148.183 Base-Backbone interact. energy: -0.009 local terms energy: -141.930659 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -48.259 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -515.651078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.273392 (E_RNA) where: Base-Base interactions energy: -384.784 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.010 local terms energy: -131.479252 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -47.836 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -592.418683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.418683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683646 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.002 local terms energy: -169.122802 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -52.273 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: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -589.005862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.005862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.210147 (E_RNA) where: Base-Base interactions energy: -424.350 where: short stacking energy: -162.963 Base-Backbone interact. energy: -0.002 local terms energy: -164.858312 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -51.062 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: 322 Temperature: 1.000000 Total energy: -576.243581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.243581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.700861 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -158.861 Base-Backbone interact. energy: -0.000 local terms energy: -155.469312 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.457 (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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -570.589842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933876 (E_RNA) where: Base-Base interactions energy: -418.912 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.001 local terms energy: -152.021570 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -558.109032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.109032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.469324 (E_RNA) where: Base-Base interactions energy: -401.991 where: short stacking energy: -156.100 Base-Backbone interact. energy: -0.239 local terms energy: -156.291602 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -568.964039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.964039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463669 (E_RNA) where: Base-Base interactions energy: -416.826 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.156 local terms energy: -152.481195 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -553.393215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.393215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.635000 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -155.268 Base-Backbone interact. energy: -0.002 local terms energy: -150.116424 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -520.445202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.445202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.654784 (E_RNA) where: Base-Base interactions energy: -386.058 where: short stacking energy: -147.234 Base-Backbone interact. energy: 1.370 local terms energy: -135.966731 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -510.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.743093 (E_RNA) where: Base-Base interactions energy: -374.807 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.077 local terms energy: -135.859203 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -510.352646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.352646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.701674 (E_RNA) where: Base-Base interactions energy: -384.595 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.002 local terms energy: -126.104906 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -593.232213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.232213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.410960 (E_RNA) where: Base-Base interactions energy: -426.970 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.000 local terms energy: -166.440807 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -53.044 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: 7 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -580.633284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.633284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.953444 (E_RNA) where: Base-Base interactions energy: -414.375 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.002 local terms energy: -166.576360 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -579.134448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.134448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.330876 (E_RNA) where: Base-Base interactions energy: -418.960 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.002 local terms energy: -160.369136 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -50.159 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: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -570.238089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049703 (E_RNA) where: Base-Base interactions energy: -415.860 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.004 local terms energy: -155.186036 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -555.471889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.471889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.814266 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.004 local terms energy: -156.294425 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -552.842388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.201661 (E_RNA) where: Base-Base interactions energy: -405.895 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.001 local terms energy: -147.305312 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -546.464934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.464934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.031699 (E_RNA) where: Base-Base interactions energy: -396.389 where: short stacking energy: -148.647 Base-Backbone interact. energy: 0.519 local terms energy: -151.161329 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.984 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: 323 Temperature: 1.250000 Total energy: -536.671615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.671615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.077399 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -140.756 Base-Backbone interact. energy: -0.016 local terms energy: -147.297767 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -50.039 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: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -522.396502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.396502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.580966 (E_RNA) where: Base-Base interactions energy: -381.564 where: short stacking energy: -147.835 Base-Backbone interact. energy: -0.462 local terms energy: -141.554936 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -521.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.633566 (E_RNA) where: Base-Base interactions energy: -383.347 where: short stacking energy: -143.271 Base-Backbone interact. energy: -0.006 local terms energy: -139.280925 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -46.085 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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -601.200352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.200352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.312379 (E_RNA) where: Base-Base interactions energy: -432.517 where: short stacking energy: -166.677 Base-Backbone interact. energy: -0.002 local terms energy: -168.793233 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -588.768646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.768646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.115512 (E_RNA) where: Base-Base interactions energy: -425.489 where: short stacking energy: -164.004 Base-Backbone interact. energy: -0.001 local terms energy: -163.625513 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -52.024 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: 324 Temperature: 1.000000 Total energy: -584.832184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.832184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213209 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.000 local terms energy: -164.255294 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -564.445800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.445800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.733846 (E_RNA) where: Base-Base interactions energy: -403.766 where: short stacking energy: -156.487 Base-Backbone interact. energy: -0.004 local terms energy: -160.964210 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -560.330052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.330052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632330 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.001 local terms energy: -150.752007 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -559.385101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.385101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.714019 (E_RNA) where: Base-Base interactions energy: -401.495 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.001 local terms energy: -158.217964 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -47.342 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: 10 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -554.369759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833780 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.005 local terms energy: -151.382402 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -548.480704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629333 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.001 local terms energy: -144.021944 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -48.027 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -525.571058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.571058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.087610 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -147.913 Base-Backbone interact. energy: -0.010 local terms energy: -136.403575 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -48.042 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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -532.035669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.035669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.422699 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.015 local terms energy: -140.065345 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -44.592 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: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -590.785878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.785878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.955956 (E_RNA) where: Base-Base interactions energy: -426.296 where: short stacking energy: -157.784 Base-Backbone interact. energy: -0.001 local terms energy: -164.659056 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -48.882 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: 325 Temperature: 0.950000 Total energy: -598.054737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.054737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.260214 (E_RNA) where: Base-Base interactions energy: -437.739 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.000 local terms energy: -160.520856 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -579.599909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.599909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.800614 (E_RNA) where: Base-Base interactions energy: -425.395 where: short stacking energy: -160.023 Base-Backbone interact. energy: -0.000 local terms energy: -154.404887 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -49.914 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: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -565.796775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.796775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926239 (E_RNA) where: Base-Base interactions energy: -410.672 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.004 local terms energy: -155.250353 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -561.303679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.303679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708225 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.003 local terms energy: -153.191155 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -551.293476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.968560 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.003 local terms energy: -158.685641 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -49.670 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: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -561.461273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.461273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.648891 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.003 local terms energy: -159.039383 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -50.256 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: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -541.744895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.744895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.261897 (E_RNA) where: Base-Base interactions energy: -392.295 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.002 local terms energy: -149.964675 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.030 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: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -530.053874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.053874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.960370 (E_RNA) where: Base-Base interactions energy: -377.257 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.001 local terms energy: -153.702652 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -519.999214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.999214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.612809 (E_RNA) where: Base-Base interactions energy: -390.960 where: short stacking energy: -147.856 Base-Backbone interact. energy: -0.002 local terms energy: -129.650322 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -48.274 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -586.496641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.496641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.680068 (E_RNA) where: Base-Base interactions energy: -427.463 where: short stacking energy: -159.790 Base-Backbone interact. energy: -0.127 local terms energy: -159.089664 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -590.534371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.534371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.107107 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -162.983 Base-Backbone interact. energy: -0.001 local terms energy: -167.336976 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -26.391 tors. eta vs tors. theta energy: -50.386 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: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -585.688092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.168014 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -166.604 Base-Backbone interact. energy: -0.003 local terms energy: -165.888156 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -28.315 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -569.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.862673 (E_RNA) where: Base-Base interactions energy: -411.114 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.001 local terms energy: -158.747357 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.797 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.817929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.817929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.904432 (E_RNA) where: Base-Base interactions energy: -421.751 where: short stacking energy: -156.991 Base-Backbone interact. energy: -0.070 local terms energy: -149.083522 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.287 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -562.740275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.740275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.170254 (E_RNA) where: Base-Base interactions energy: -403.516 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.001 local terms energy: -159.652397 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -49.791 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -551.343294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.944657 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.575 local terms energy: -150.061167 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -552.843500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.843500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.292450 (E_RNA) where: Base-Base interactions energy: -401.797 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.003 local terms energy: -151.492378 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -50.858 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: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -527.700303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.144385 (E_RNA) where: Base-Base interactions energy: -390.709 where: short stacking energy: -146.702 Base-Backbone interact. energy: -0.002 local terms energy: -137.433350 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -534.836738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.836738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.278329 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.003 local terms energy: -128.638212 where: bonds (distance) C4'-P energy: -6.752 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -593.777032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.777032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.889826 (E_RNA) where: Base-Base interactions energy: -423.970 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.001 local terms energy: -169.919185 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -591.571301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.571301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795192 (E_RNA) where: Base-Base interactions energy: -423.928 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -167.865820 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -50.091 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: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -577.210999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.210999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.444920 (E_RNA) where: Base-Base interactions energy: -425.242 where: short stacking energy: -161.418 Base-Backbone interact. energy: -0.003 local terms energy: -152.199896 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -571.311386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.441012 (E_RNA) where: Base-Base interactions energy: -415.270 where: short stacking energy: -155.060 Base-Backbone interact. energy: -0.001 local terms energy: -156.715684 where: bonds (distance) C4'-P energy: -23.359 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -549.493918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.493918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.604988 (E_RNA) where: Base-Base interactions energy: -410.341 where: short stacking energy: -155.685 Base-Backbone interact. energy: -0.001 local terms energy: -139.263120 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -48.024 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -552.217037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.400229 (E_RNA) where: Base-Base interactions energy: -411.886 where: short stacking energy: -156.381 Base-Backbone interact. energy: -0.001 local terms energy: -140.513265 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.717 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -560.219001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.219001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.677765 (E_RNA) where: Base-Base interactions energy: -407.156 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.003 local terms energy: -153.519424 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -48.393 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -538.486911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.486911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.768488 (E_RNA) where: Base-Base interactions energy: -409.132 where: short stacking energy: -151.303 Base-Backbone interact. energy: -0.003 local terms energy: -129.633309 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -48.144 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: 327 Temperature: 1.300000 Total energy: -535.823975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.823975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.076925 (E_RNA) where: Base-Base interactions energy: -395.466 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.068 local terms energy: -141.862132 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -49.603 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -532.948007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.948007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.563648 (E_RNA) where: Base-Base interactions energy: -387.594 where: short stacking energy: -141.054 Base-Backbone interact. energy: 0.285 local terms energy: -146.255029 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -46.437 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -595.575466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770799 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.123 local terms energy: -167.725529 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -52.250 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -590.082804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.082804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.322177 (E_RNA) where: Base-Base interactions energy: -418.921 where: short stacking energy: -160.273 Base-Backbone interact. energy: -0.001 local terms energy: -171.400468 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -33.325 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.813 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -579.023658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.023658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.220924 (E_RNA) where: Base-Base interactions energy: -416.298 where: short stacking energy: -164.458 Base-Backbone interact. energy: 0.087 local terms energy: -163.009616 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -50.215 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: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -561.367561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.367561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.552413 (E_RNA) where: Base-Base interactions energy: -413.949 where: short stacking energy: -161.456 Base-Backbone interact. energy: -0.028 local terms energy: -147.575912 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.296 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -552.721727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.721727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.001099 (E_RNA) where: Base-Base interactions energy: -403.530 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.716 local terms energy: -148.755483 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -561.702397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.702397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.750372 (E_RNA) where: Base-Base interactions energy: -411.069 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -150.680256 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -46.782 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: 7, replica: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -543.091760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.091760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422497 (E_RNA) where: Base-Base interactions energy: -400.957 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.004 local terms energy: -142.461200 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -47.593 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: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -552.939961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.939961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581269 (E_RNA) where: Base-Base interactions energy: -404.944 where: short stacking energy: -155.139 Base-Backbone interact. energy: -0.001 local terms energy: -148.636264 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -519.996853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.996853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.335261 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -146.189 Base-Backbone interact. energy: -0.010 local terms energy: -133.079223 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -48.736 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: 1 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -521.539461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.539461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.925953 (E_RNA) where: Base-Base interactions energy: -379.011 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.003 local terms energy: -142.911449 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -47.740 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: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -585.500638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.500638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.735816 (E_RNA) where: Base-Base interactions energy: -418.371 where: short stacking energy: -163.767 Base-Backbone interact. energy: -0.001 local terms energy: -167.364631 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.115 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -589.458627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.569213 (E_RNA) where: Base-Base interactions energy: -424.978 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.008 local terms energy: -164.583173 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -49.349 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: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -580.833451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.833451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.245620 (E_RNA) where: Base-Base interactions energy: -420.869 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.002 local terms energy: -160.860737 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -579.182932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.182932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.533301 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.001 local terms energy: -159.553071 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -562.442592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.442592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.527782 (E_RNA) where: Base-Base interactions energy: -405.625 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.002 local terms energy: -156.901609 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -50.334 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: 329 Temperature: 1.150000 Total energy: -553.030217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.030217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.371702 (E_RNA) where: Base-Base interactions energy: -406.204 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.013 local terms energy: -147.154151 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -551.724729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.724729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.127183 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.000 local terms energy: -148.644235 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -51.359 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: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -540.283453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592198 (E_RNA) where: Base-Base interactions energy: -397.648 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.001 local terms energy: -142.942629 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -49.892 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: 329 Temperature: 1.300000 Total energy: -535.609182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.609182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.870918 (E_RNA) where: Base-Base interactions energy: -389.513 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.004 local terms energy: -146.354403 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -51.046 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: 1 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -517.268286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.268286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453193 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -141.251 Base-Backbone interact. energy: -0.003 local terms energy: -133.191890 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -593.879943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.879943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.027651 (E_RNA) where: Base-Base interactions energy: -430.886 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.002 local terms energy: -163.139522 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -52.039 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: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -577.070194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.070194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.251128 (E_RNA) where: Base-Base interactions energy: -421.660 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.005 local terms energy: -155.586437 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -50.584 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: 330 Temperature: 1.000000 Total energy: -571.189045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.189045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.019556 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -164.607 Base-Backbone interact. energy: -0.001 local terms energy: -154.033698 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.354 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: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -570.026484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.026484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.562753 (E_RNA) where: Base-Base interactions energy: -419.816 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.001 local terms energy: -151.387908 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -569.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.620657 (E_RNA) where: Base-Base interactions energy: -410.469 where: short stacking energy: -156.002 Base-Backbone interact. energy: -0.002 local terms energy: -159.149189 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -49.466 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -551.247107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.247107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.245407 (E_RNA) where: Base-Base interactions energy: -399.729 where: short stacking energy: -152.359 Base-Backbone interact. energy: 0.163 local terms energy: -152.679905 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -567.347141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.347141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088203 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.013 local terms energy: -160.415691 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -51.291 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -536.755580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.755580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.372027 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.247 local terms energy: -135.717684 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -538.870892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.870892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329008 (E_RNA) where: Base-Base interactions energy: -400.107 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.005 local terms energy: -140.164573 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.458 (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: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -520.178043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709310 (E_RNA) where: Base-Base interactions energy: -386.115 where: short stacking energy: -147.538 Base-Backbone interact. energy: 0.122 local terms energy: -134.716520 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -587.162647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.382833 (E_RNA) where: Base-Base interactions energy: -422.896 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.001 local terms energy: -164.486295 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.386 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: 331 Temperature: 0.950000 Total energy: -585.865597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.865597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.329614 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -164.233 Base-Backbone interact. energy: -0.014 local terms energy: -155.701085 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -51.499 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -572.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.312333 (E_RNA) where: Base-Base interactions energy: -421.108 where: short stacking energy: -163.824 Base-Backbone interact. energy: -0.003 local terms energy: -151.201515 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -49.268 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: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -578.647431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.647431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.939845 (E_RNA) where: Base-Base interactions energy: -427.401 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.001 local terms energy: -155.395504 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.857 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -563.986384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.123843 (E_RNA) where: Base-Base interactions energy: -411.508 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.002 local terms energy: -153.295564 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -563.033667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.033667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235219 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.000 local terms energy: -161.179160 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -51.000 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: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -550.349012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.516627 (E_RNA) where: Base-Base interactions energy: -406.308 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.205 local terms energy: -144.003857 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -47.039 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -545.158277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.158277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.612749 (E_RNA) where: Base-Base interactions energy: -399.154 where: short stacking energy: -147.413 Base-Backbone interact. energy: -0.004 local terms energy: -146.454929 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -46.738 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -535.275343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.275343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.795233 (E_RNA) where: Base-Base interactions energy: -390.569 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.157 local terms energy: -145.068871 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -528.354272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.354272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.880363 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -142.464 Base-Backbone interact. energy: -0.007 local terms energy: -148.132732 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.139 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: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -604.843638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.843638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.094289 (E_RNA) where: Base-Base interactions energy: -430.416 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.123 local terms energy: -174.555290 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -35.473 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -52.196 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: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -578.161661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.161661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.601950 (E_RNA) where: Base-Base interactions energy: -408.415 where: short stacking energy: -154.551 Base-Backbone interact. energy: -0.002 local terms energy: -170.184392 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -586.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.203864 (E_RNA) where: Base-Base interactions energy: -425.357 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -160.901430 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -51.401 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -571.534814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.534814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.937083 (E_RNA) where: Base-Base interactions energy: -420.977 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.061 local terms energy: -150.899620 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -51.173 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -557.298955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736470 (E_RNA) where: Base-Base interactions energy: -402.220 where: short stacking energy: -150.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.953549 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -555.218106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.218106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.414669 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -149.429 Base-Backbone interact. energy: -0.002 local terms energy: -149.275577 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -549.701380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.701380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.890171 (E_RNA) where: Base-Base interactions energy: -409.437 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.022 local terms energy: -143.519708 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.089 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -542.946346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.946346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.313082 (E_RNA) where: Base-Base interactions energy: -399.279 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.620 local terms energy: -143.414773 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -49.086 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: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -535.939987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.939987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.918023 (E_RNA) where: Base-Base interactions energy: -386.676 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.002 local terms energy: -150.240530 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -531.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600449 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -151.487 Base-Backbone interact. energy: -0.157 local terms energy: -135.772532 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -48.536 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.387102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.387102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.432906 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.001 local terms energy: -164.027657 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -579.755934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.755934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.988539 (E_RNA) where: Base-Base interactions energy: -417.757 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.005 local terms energy: -162.226777 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -51.023 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.878594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.878594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.347932 (E_RNA) where: Base-Base interactions energy: -416.330 where: short stacking energy: -159.958 Base-Backbone interact. energy: -0.008 local terms energy: -162.122159 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.469 (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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -566.747740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.747740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910591 (E_RNA) where: Base-Base interactions energy: -418.622 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.002 local terms energy: -148.287010 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -47.405 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: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -562.868278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.868278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.156599 (E_RNA) where: Base-Base interactions energy: -408.100 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.000 local terms energy: -155.055825 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -555.304862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.304862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.473726 (E_RNA) where: Base-Base interactions energy: -413.199 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.006 local terms energy: -142.268602 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -548.124618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.562304 (E_RNA) where: Base-Base interactions energy: -403.155 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.124 local terms energy: -145.283887 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -48.995 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -539.976177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.976177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389159 (E_RNA) where: Base-Base interactions energy: -400.064 where: short stacking energy: -151.091 Base-Backbone interact. energy: -0.001 local terms energy: -140.324573 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -542.723035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216500 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.013 local terms energy: -154.315173 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -524.229542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.709169 (E_RNA) where: Base-Base interactions energy: -397.044 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.002 local terms energy: -128.609255 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -44.721 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -585.144997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.144997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.374497 (E_RNA) where: Base-Base interactions energy: -420.631 where: short stacking energy: -155.731 Base-Backbone interact. energy: 0.645 local terms energy: -165.388713 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -584.866106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.866106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369388 (E_RNA) where: Base-Base interactions energy: -423.930 where: short stacking energy: -164.952 Base-Backbone interact. energy: -0.000 local terms energy: -161.438815 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -52.246 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -579.019623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.019623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.432629 (E_RNA) where: Base-Base interactions energy: -417.824 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.171 local terms energy: -161.437290 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -563.312157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.312157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.608488 (E_RNA) where: Base-Base interactions energy: -413.226 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.239 local terms energy: -150.143535 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -49.547 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -552.875375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.875375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.184646 (E_RNA) where: Base-Base interactions energy: -400.814 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.024 local terms energy: -152.345824 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -544.470713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.470713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065866 (E_RNA) where: Base-Base interactions energy: -398.379 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.006 local terms energy: -146.680009 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -546.053353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.053353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.683128 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -159.095 Base-Backbone interact. energy: -0.001 local terms energy: -133.145471 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -544.678119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.678119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.027923 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -145.082 Base-Backbone interact. energy: -0.001 local terms energy: -154.348937 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.525 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -547.379447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.379447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.847452 (E_RNA) where: Base-Base interactions energy: -390.133 where: short stacking energy: -148.132 Base-Backbone interact. energy: -0.007 local terms energy: -157.707533 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -523.029291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.029291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417910 (E_RNA) where: Base-Base interactions energy: -390.189 where: short stacking energy: -146.181 Base-Backbone interact. energy: -0.018 local terms energy: -133.210669 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -46.333 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: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -582.503645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.503645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810263 (E_RNA) where: Base-Base interactions energy: -422.689 where: short stacking energy: -161.091 Base-Backbone interact. energy: -0.002 local terms energy: -160.119114 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -586.285311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.285311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.404568 (E_RNA) where: Base-Base interactions energy: -424.739 where: short stacking energy: -159.382 Base-Backbone interact. energy: -0.002 local terms energy: -161.663503 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.504 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: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -575.319953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.319953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.343081 (E_RNA) where: Base-Base interactions energy: -420.910 where: short stacking energy: -156.007 Base-Backbone interact. energy: -0.000 local terms energy: -154.433142 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -48.515 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: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -572.249709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.249709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366991 (E_RNA) where: Base-Base interactions energy: -412.524 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.004 local terms energy: -159.839445 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -51.608 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: 6 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -554.215699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.215699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.445939 (E_RNA) where: Base-Base interactions energy: -415.338 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.002 local terms energy: -139.106082 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -48.161 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -550.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738101 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.001 local terms energy: -143.497713 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -539.060490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.060490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.578605 (E_RNA) where: Base-Base interactions energy: -399.244 where: short stacking energy: -152.991 Base-Backbone interact. energy: -0.284 local terms energy: -140.050385 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.623 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -543.827312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.827312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116716 (E_RNA) where: Base-Base interactions energy: -391.842 where: short stacking energy: -153.862 Base-Backbone interact. energy: -0.010 local terms energy: -152.446248 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -51.409 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -534.689068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.061981 (E_RNA) where: Base-Base interactions energy: -386.300 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.000 local terms energy: -148.761189 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -527.090371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.090371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.520927 (E_RNA) where: Base-Base interactions energy: -385.693 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.001 local terms energy: -141.827313 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -48.364 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: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -581.776348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.776348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.890045 (E_RNA) where: Base-Base interactions energy: -423.534 where: short stacking energy: -161.682 Base-Backbone interact. energy: -0.002 local terms energy: -159.252030 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -585.315385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.556400 (E_RNA) where: Base-Base interactions energy: -422.319 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.047 local terms energy: -163.190450 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -50.161 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -579.088298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.088298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.196934 (E_RNA) where: Base-Base interactions energy: -420.381 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.002 local terms energy: -158.814047 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -50.517 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -566.926663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.926663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279798 (E_RNA) where: Base-Base interactions energy: -416.511 where: short stacking energy: -163.479 Base-Backbone interact. energy: 0.124 local terms energy: -150.893207 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -49.525 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: 336 Temperature: 1.100000 Total energy: -564.539176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.673957 (E_RNA) where: Base-Base interactions energy: -409.756 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.001 local terms energy: -154.917562 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -553.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.765225 (E_RNA) where: Base-Base interactions energy: -410.015 where: short stacking energy: -158.011 Base-Backbone interact. energy: -0.001 local terms energy: -143.749525 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -49.259 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: 2 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -559.939474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.939474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.216412 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.065 local terms energy: -148.843605 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -547.554351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.554351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.868198 (E_RNA) where: Base-Base interactions energy: -404.384 where: short stacking energy: -152.507 Base-Backbone interact. energy: -0.156 local terms energy: -143.327765 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.429 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -520.421342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.421342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371868 (E_RNA) where: Base-Base interactions energy: -384.226 where: short stacking energy: -148.146 Base-Backbone interact. energy: -0.002 local terms energy: -137.143327 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -541.348843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.348843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.209501 (E_RNA) where: Base-Base interactions energy: -393.735 where: short stacking energy: -154.693 Base-Backbone interact. energy: -0.010 local terms energy: -148.464818 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -588.815497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.815497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.943937 (E_RNA) where: Base-Base interactions energy: -431.986 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.002 local terms energy: -156.955832 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -49.750 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: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -568.465151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903056 (E_RNA) where: Base-Base interactions energy: -417.388 where: short stacking energy: -161.669 Base-Backbone interact. energy: -0.292 local terms energy: -151.223546 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -49.264 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: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -569.329836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476888 (E_RNA) where: Base-Base interactions energy: -410.026 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.042 local terms energy: -159.409029 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -35.525 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -47.905 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: 9 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -562.145259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.145259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.482890 (E_RNA) where: Base-Base interactions energy: -410.772 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.049 local terms energy: -151.661339 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -48.512 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -562.010640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.354034 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.001 local terms energy: -146.920458 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -46.975 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -547.505881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.505881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.888336 (E_RNA) where: Base-Base interactions energy: -392.199 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.012 local terms energy: -155.677513 where: bonds (distance) C4'-P energy: -31.630 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -47.875 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -536.071883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.283811 (E_RNA) where: Base-Base interactions energy: -386.637 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.022 local terms energy: -149.625055 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -46.271 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: 8, replica: 3 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -538.330403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.330403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777443 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.001 local terms energy: -128.683445 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -48.203 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -527.836409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.836409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.214751 (E_RNA) where: Base-Base interactions energy: -395.209 where: short stacking energy: -151.658 Base-Backbone interact. energy: -0.101 local terms energy: -132.904711 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -48.762 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: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -543.315640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.315640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.916847 (E_RNA) where: Base-Base interactions energy: -395.226 where: short stacking energy: -149.070 Base-Backbone interact. energy: -0.001 local terms energy: -148.690208 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -583.784163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.784163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016514 (E_RNA) where: Base-Base interactions energy: -425.038 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.019 local terms energy: -158.958818 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -46.689 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: 338 Temperature: 0.950000 Total energy: -584.984611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.984611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476886 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.002 local terms energy: -162.906429 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -562.246349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.246349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.494881 (E_RNA) where: Base-Base interactions energy: -408.493 where: short stacking energy: -153.820 Base-Backbone interact. energy: -0.002 local terms energy: -153.999505 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -569.680564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.680564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940169 (E_RNA) where: Base-Base interactions energy: -420.911 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.001 local terms energy: -149.028638 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.680 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -564.679645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.679645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.929042 (E_RNA) where: Base-Base interactions energy: -406.556 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.002 local terms energy: -158.371362 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -48.781 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -550.687371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.687371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.988997 (E_RNA) where: Base-Base interactions energy: -398.805 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.000 local terms energy: -152.183672 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -537.946565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.946565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.443936 (E_RNA) where: Base-Base interactions energy: -402.964 where: short stacking energy: -150.951 Base-Backbone interact. energy: -0.149 local terms energy: -135.330504 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -48.773 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: 338 Temperature: 1.250000 Total energy: -534.653761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.653761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.992717 (E_RNA) where: Base-Base interactions energy: -403.996 where: short stacking energy: -151.808 Base-Backbone interact. energy: -0.002 local terms energy: -130.995183 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -539.508382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.065475 (E_RNA) where: Base-Base interactions energy: -402.336 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.191 local terms energy: -137.539330 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -524.598505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318817 (E_RNA) where: Base-Base interactions energy: -380.382 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.007 local terms energy: -144.929692 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -592.719146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.719146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.846702 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -164.158 Base-Backbone interact. energy: 0.240 local terms energy: -161.809559 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -52.432 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: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -577.923740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.923740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.011600 (E_RNA) where: Base-Base interactions energy: -423.426 where: short stacking energy: -159.191 Base-Backbone interact. energy: -0.038 local terms energy: -154.548244 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.116 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: 339 Temperature: 1.000000 Total energy: -563.409250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.409250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914590 (E_RNA) where: Base-Base interactions energy: -404.860 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.017 local terms energy: -159.037403 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -47.190 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -569.429306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.429306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.719950 (E_RNA) where: Base-Base interactions energy: -412.974 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.242 local terms energy: -156.503122 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -49.982 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: 2 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -569.182303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.182303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.355556 (E_RNA) where: Base-Base interactions energy: -415.263 where: short stacking energy: -160.477 Base-Backbone interact. energy: -0.020 local terms energy: -154.625941 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -548.454124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760662 (E_RNA) where: Base-Base interactions energy: -392.862 where: short stacking energy: -148.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.897356 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -533.803852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.803852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.996048 (E_RNA) where: Base-Base interactions energy: -394.772 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.004 local terms energy: -139.219567 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -523.830230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.830230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.990640 (E_RNA) where: Base-Base interactions energy: -376.115 where: short stacking energy: -134.983 Base-Backbone interact. energy: -0.004 local terms energy: -147.871153 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -45.493 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: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -521.131084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.131084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.133508 (E_RNA) where: Base-Base interactions energy: -378.595 where: short stacking energy: -137.756 Base-Backbone interact. energy: -0.159 local terms energy: -143.379361 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -523.470645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.470645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.774868 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -150.776 Base-Backbone interact. energy: -0.013 local terms energy: -132.329950 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -46.517 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -586.417356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.417356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.727298 (E_RNA) where: Base-Base interactions energy: -422.206 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.016 local terms energy: -164.553742 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -50.750 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -583.214606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.214606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.356575 (E_RNA) where: Base-Base interactions energy: -417.467 where: short stacking energy: -156.244 Base-Backbone interact. energy: -0.003 local terms energy: -165.886366 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -49.009 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: 340 Temperature: 1.000000 Total energy: -579.496239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.496239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.839878 (E_RNA) where: Base-Base interactions energy: -422.477 where: short stacking energy: -162.099 Base-Backbone interact. energy: -0.004 local terms energy: -157.358545 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -34.511 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -547.288068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.288068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.475423 (E_RNA) where: Base-Base interactions energy: -404.528 where: short stacking energy: -148.346 Base-Backbone interact. energy: -0.240 local terms energy: -142.707996 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -566.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.914193 (E_RNA) where: Base-Base interactions energy: -409.624 where: short stacking energy: -155.176 Base-Backbone interact. energy: -0.281 local terms energy: -157.009594 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -50.903 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: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -548.761780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.761780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.233066 (E_RNA) where: Base-Base interactions energy: -393.677 where: short stacking energy: -149.773 Base-Backbone interact. energy: -0.270 local terms energy: -155.285899 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -557.953273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.953273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.283117 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -150.271 Base-Backbone interact. energy: -0.001 local terms energy: -159.777022 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -533.184511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.184511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.834399 (E_RNA) where: Base-Base interactions energy: -395.173 where: short stacking energy: -149.347 Base-Backbone interact. energy: -0.004 local terms energy: -138.656896 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -48.729 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -519.580893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.580893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.404109 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.589 local terms energy: -130.509809 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -12.515 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -45.098 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -482.071776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.071776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.189962 (E_RNA) where: Base-Base interactions energy: -355.214 where: short stacking energy: -132.304 Base-Backbone interact. energy: 1.974 local terms energy: -130.950117 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -587.064506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.064506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.205878 (E_RNA) where: Base-Base interactions energy: -423.182 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.001 local terms energy: -164.513938 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -50.909 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -585.943709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.943709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.147329 (E_RNA) where: Base-Base interactions energy: -416.258 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.002 local terms energy: -169.888175 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -51.751 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -575.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.975769 (E_RNA) where: Base-Base interactions energy: -429.913 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.007 local terms energy: -146.126319 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -51.724 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -573.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320670 (E_RNA) where: Base-Base interactions energy: -419.456 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.005 local terms energy: -153.859227 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.911 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: 341 Temperature: 1.100000 Total energy: -554.827718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.135439 (E_RNA) where: Base-Base interactions energy: -395.479 where: short stacking energy: -146.453 Base-Backbone interact. energy: -0.001 local terms energy: -159.655450 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -561.843982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.361504 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.006 local terms energy: -157.324931 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -543.848002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.166913 (E_RNA) where: Base-Base interactions energy: -403.850 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.001 local terms energy: -140.315583 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -528.608877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.608877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.046295 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -137.608 Base-Backbone interact. energy: -0.297 local terms energy: -151.919379 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -48.062 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: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -522.213195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.213195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.604581 (E_RNA) where: Base-Base interactions energy: -379.461 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.238 local terms energy: -145.540120 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -27.306 tors. eta vs tors. theta energy: -44.337 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.634 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -473.257828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.257828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.744054 (E_RNA) where: Base-Base interactions energy: -359.397 where: short stacking energy: -135.170 Base-Backbone interact. energy: -0.097 local terms energy: -122.250236 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 8.486 (S_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: 342 Temperature: 0.900000 Total energy: -590.524808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.524808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.737638 (E_RNA) where: Base-Base interactions energy: -419.591 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.001 local terms energy: -171.145603 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -581.963853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.963853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.053537 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -156.047092 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -48.396 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: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -582.370276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.370276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603447 (E_RNA) where: Base-Base interactions energy: -422.601 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.000 local terms energy: -160.001729 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -48.383 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: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -564.379816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.379816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.485103 (E_RNA) where: Base-Base interactions energy: -413.281 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.001 local terms energy: -151.202865 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -571.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.359902 (E_RNA) where: Base-Base interactions energy: -414.598 where: short stacking energy: -158.525 Base-Backbone interact. energy: -0.000 local terms energy: -156.761484 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -51.597 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: 342 Temperature: 1.150000 Total energy: -544.321980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.321980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839904 (E_RNA) where: Base-Base interactions energy: -391.005 where: short stacking energy: -140.651 Base-Backbone interact. energy: -0.003 local terms energy: -153.831798 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -540.437471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.437471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.504302 (E_RNA) where: Base-Base interactions energy: -393.355 where: short stacking energy: -149.271 Base-Backbone interact. energy: 2.571 local terms energy: -149.719946 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.525 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -531.207283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.207283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.916556 (E_RNA) where: Base-Base interactions energy: -386.889 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.015 local terms energy: -145.012041 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -45.648 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -519.413557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.413557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.524277 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.074 local terms energy: -133.283868 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -44.598 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: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -501.160769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.160769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.544667 (E_RNA) where: Base-Base interactions energy: -365.089 where: short stacking energy: -133.851 Base-Backbone interact. energy: -0.068 local terms energy: -137.387568 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -40.893 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -595.458902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.458902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.571397 (E_RNA) where: Base-Base interactions energy: -426.452 where: short stacking energy: -167.511 Base-Backbone interact. energy: -0.002 local terms energy: -169.451805 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -577.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.937378 (E_RNA) where: Base-Base interactions energy: -421.097 where: short stacking energy: -157.929 Base-Backbone interact. energy: -0.242 local terms energy: -156.598437 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -570.378996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.378996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.017626 (E_RNA) where: Base-Base interactions energy: -406.884 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.132210 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -48.123 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -561.432166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.729661 (E_RNA) where: Base-Base interactions energy: -405.638 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.001 local terms energy: -156.091569 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -49.383 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: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -560.756935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.756935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960761 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -149.856 Base-Backbone interact. energy: -0.001 local terms energy: -158.266089 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.449 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: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -554.666932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.666932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.315033 (E_RNA) where: Base-Base interactions energy: -398.250 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.002 local terms energy: -157.062979 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -528.412859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.950801 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.004 local terms energy: -138.664938 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -530.465358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.465358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218167 (E_RNA) where: Base-Base interactions energy: -389.887 where: short stacking energy: -151.145 Base-Backbone interact. energy: -0.001 local terms energy: -142.454494 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -531.911954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.911954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.238036 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.002 local terms energy: -126.785489 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -49.771 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: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -537.310495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.679200 (E_RNA) where: Base-Base interactions energy: -396.200 where: short stacking energy: -151.863 Base-Backbone interact. energy: 0.095 local terms energy: -141.574838 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -588.618337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.897105 (E_RNA) where: Base-Base interactions energy: -431.044 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.001 local terms energy: -157.851864 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.652 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: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -586.666819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.666819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.780398 (E_RNA) where: Base-Base interactions energy: -426.683 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.240 local terms energy: -159.857575 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.696 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: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -570.670766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.670766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764058 (E_RNA) where: Base-Base interactions energy: -421.190 where: short stacking energy: -163.832 Base-Backbone interact. energy: 0.362 local terms energy: -149.935808 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -48.471 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -568.486483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.486483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700542 (E_RNA) where: Base-Base interactions energy: -411.796 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.002 local terms energy: -156.902603 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -49.184 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -558.842843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.842843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570325 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -163.428 Base-Backbone interact. energy: -0.003 local terms energy: -143.964608 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -552.781454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.781454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.169704 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.004 local terms energy: -154.535547 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -48.807 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: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -540.077828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.711690 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -151.250 Base-Backbone interact. energy: -0.241 local terms energy: -140.686147 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -49.241 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: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -528.078016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.078016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.576986 (E_RNA) where: Base-Base interactions energy: -380.905 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.003 local terms energy: -147.669653 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -540.052317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.052317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.718448 (E_RNA) where: Base-Base interactions energy: -385.039 where: short stacking energy: -144.470 Base-Backbone interact. energy: -0.006 local terms energy: -155.672621 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -525.634340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.634340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.526306 (E_RNA) where: Base-Base interactions energy: -385.522 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.123 local terms energy: -140.880878 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -591.166092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.166092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.361031 (E_RNA) where: Base-Base interactions energy: -429.296 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.003 local terms energy: -162.062052 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.957 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -577.427847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.427847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.528119 (E_RNA) where: Base-Base interactions energy: -419.981 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.005 local terms energy: -157.541597 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -50.124 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -565.987052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.987052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.491189 (E_RNA) where: Base-Base interactions energy: -415.261 where: short stacking energy: -157.405 Base-Backbone interact. energy: -0.003 local terms energy: -151.227399 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -568.050558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.050558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.193914 (E_RNA) where: Base-Base interactions energy: -422.857 where: short stacking energy: -165.034 Base-Backbone interact. energy: -0.001 local terms energy: -145.335749 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -49.736 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -555.128166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.128166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.490036 (E_RNA) where: Base-Base interactions energy: -404.446 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.001 local terms energy: -151.043430 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -547.062106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.062106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.488209 (E_RNA) where: Base-Base interactions energy: -402.784 where: short stacking energy: -154.811 Base-Backbone interact. energy: 0.324 local terms energy: -145.247378 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -535.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.644680 (E_RNA) where: Base-Base interactions energy: -399.991 where: short stacking energy: -150.763 Base-Backbone interact. energy: 0.929 local terms energy: -136.583324 where: bonds (distance) C4'-P energy: -7.180 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -549.361262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.361262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.935246 (E_RNA) where: Base-Base interactions energy: -403.569 where: short stacking energy: -149.329 Base-Backbone interact. energy: 0.913 local terms energy: -147.279649 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -510.028619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.028619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.416225 (E_RNA) where: Base-Base interactions energy: -372.285 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.053 local terms energy: -138.078179 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -47.065 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -521.998517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.282325 (E_RNA) where: Base-Base interactions energy: -386.843 where: short stacking energy: -150.400 Base-Backbone interact. energy: -0.001 local terms energy: -135.438803 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.003 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -590.033980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.033980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.250556 (E_RNA) where: Base-Base interactions energy: -427.227 where: short stacking energy: -164.736 Base-Backbone interact. energy: -0.123 local terms energy: -162.900845 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.716 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: 346 Temperature: 0.950000 Total energy: -578.808161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.808161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240392 (E_RNA) where: Base-Base interactions energy: -414.515 where: short stacking energy: -156.828 Base-Backbone interact. energy: -0.000 local terms energy: -164.724826 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -574.410112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.410112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890703 (E_RNA) where: Base-Base interactions energy: -429.398 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.007 local terms energy: -145.486396 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -559.991818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358066 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.001 local terms energy: -149.554327 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -48.614 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: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -565.584553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.584553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.739921 (E_RNA) where: Base-Base interactions energy: -410.924 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.001 local terms energy: -155.135516 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.987 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -551.197359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.197359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.803271 (E_RNA) where: Base-Base interactions energy: -408.664 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.002 local terms energy: -143.136385 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -546.994846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.994846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.213800 (E_RNA) where: Base-Base interactions energy: -397.954 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.002 local terms energy: -149.258052 where: bonds (distance) C4'-P energy: -30.052 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -532.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.289676 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.001 local terms energy: -142.508298 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -523.153550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.663101 (E_RNA) where: Base-Base interactions energy: -380.313 where: short stacking energy: -142.978 Base-Backbone interact. energy: -0.241 local terms energy: -143.109864 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -47.571 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: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -514.434664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.434664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.959509 (E_RNA) where: Base-Base interactions energy: -382.409 where: short stacking energy: -141.089 Base-Backbone interact. energy: -0.297 local terms energy: -132.254479 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -588.418516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.418516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.790154 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -168.214 Base-Backbone interact. energy: -0.002 local terms energy: -163.760129 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -587.405532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.405532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.695429 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -167.573 Base-Backbone interact. energy: -0.001 local terms energy: -154.893695 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -571.066904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.066904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361571 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.001 local terms energy: -151.426359 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.132 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -570.075691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.075691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312493 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -160.567 Base-Backbone interact. energy: -0.004 local terms energy: -161.120756 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -554.065390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.065390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.458079 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.001 local terms energy: -147.790596 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -48.191 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -554.742395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.742395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.334294 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -149.175 Base-Backbone interact. energy: -0.001 local terms energy: -157.243560 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -534.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.793750 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -147.978 Base-Backbone interact. energy: -0.055 local terms energy: -138.620651 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -522.825099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.825099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.021788 (E_RNA) where: Base-Base interactions energy: -383.283 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.650 local terms energy: -139.088167 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -536.894927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.338526 (E_RNA) where: Base-Base interactions energy: -398.153 where: short stacking energy: -148.097 Base-Backbone interact. energy: -0.280 local terms energy: -142.932436 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -476.099699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.099699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.668195 (E_RNA) where: Base-Base interactions energy: -359.485 where: short stacking energy: -131.790 Base-Backbone interact. energy: -0.014 local terms energy: -117.168711 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -44.241 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: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -590.571463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697297 (E_RNA) where: Base-Base interactions energy: -422.226 where: short stacking energy: -163.506 Base-Backbone interact. energy: -0.002 local terms energy: -168.468960 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.601 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -580.502723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.502723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.743530 (E_RNA) where: Base-Base interactions energy: -420.052 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.001 local terms energy: -160.690866 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -575.213125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.213125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.328037 (E_RNA) where: Base-Base interactions energy: -417.736 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.001 local terms energy: -157.591144 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -561.661613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.661613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.912562 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.023 local terms energy: -154.738034 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -567.951164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.951164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.499660 (E_RNA) where: Base-Base interactions energy: -408.159 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.004 local terms energy: -160.336471 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.373 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: 5 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -547.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.219667 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.003 local terms energy: -153.541857 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.562 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -539.768687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.768687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.475555 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.003 local terms energy: -145.122696 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -50.345 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -525.483519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.483519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773147 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -143.522 Base-Backbone interact. energy: -0.436 local terms energy: -141.625484 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -45.779 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: 3 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -529.203716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.203716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.837097 (E_RNA) where: Base-Base interactions energy: -379.846 where: short stacking energy: -142.540 Base-Backbone interact. energy: 0.278 local terms energy: -151.117996 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -481.260341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.260341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.835709 (E_RNA) where: Base-Base interactions energy: -361.349 where: short stacking energy: -135.567 Base-Backbone interact. energy: -0.019 local terms energy: -126.467745 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -582.501413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.501413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670092 (E_RNA) where: Base-Base interactions energy: -423.676 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.001 local terms energy: -158.992730 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -47.840 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -575.460124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.460124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.670253 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -158.661 Base-Backbone interact. energy: 0.558 local terms energy: -164.297335 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -35.138 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -565.511044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.511044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.267193 (E_RNA) where: Base-Base interactions energy: -414.497 where: short stacking energy: -158.277 Base-Backbone interact. energy: -0.001 local terms energy: -152.532595 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -562.022137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.358247 (E_RNA) where: Base-Base interactions energy: -404.361 where: short stacking energy: -148.080 Base-Backbone interact. energy: -0.004 local terms energy: -157.992926 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -561.300939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.300939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582717 (E_RNA) where: Base-Base interactions energy: -405.548 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.041 local terms energy: -155.993874 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -49.440 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: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -543.266155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.266155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.301374 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -150.193 Base-Backbone interact. energy: 0.350 local terms energy: -145.646070 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -551.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.724634 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.000 local terms energy: -148.696802 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -51.364 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: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -550.211768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.435616 (E_RNA) where: Base-Base interactions energy: -394.165 where: short stacking energy: -147.243 Base-Backbone interact. energy: -0.001 local terms energy: -156.270007 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -50.896 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: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -516.281726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.281726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.522527 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.599 local terms energy: -130.994360 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -534.265321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.265321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582328 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.012 local terms energy: -145.121357 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.327 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: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -585.973808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.973808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.163231 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -165.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.275814 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -577.887749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.887749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.176590 (E_RNA) where: Base-Base interactions energy: -414.890 where: short stacking energy: -156.592 Base-Backbone interact. energy: -0.001 local terms energy: -164.755958 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -24.658 tors. eta vs tors. theta energy: -51.969 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -563.684635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.684635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001149 (E_RNA) where: Base-Base interactions energy: -413.046 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.008 local terms energy: -150.947414 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.438 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -566.813357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972251 (E_RNA) where: Base-Base interactions energy: -406.555 where: short stacking energy: -159.235 Base-Backbone interact. energy: -0.005 local terms energy: -160.947146 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -569.070459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.510057 (E_RNA) where: Base-Base interactions energy: -421.391 where: short stacking energy: -161.365 Base-Backbone interact. energy: -0.001 local terms energy: -148.118611 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -48.247 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: 350 Temperature: 1.150000 Total energy: -556.626942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.626942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486855 (E_RNA) where: Base-Base interactions energy: -403.202 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.001 local terms energy: -154.284239 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -50.228 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: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -552.237258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.237258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.738690 (E_RNA) where: Base-Base interactions energy: -405.124 where: short stacking energy: -153.463 Base-Backbone interact. energy: 1.177 local terms energy: -148.791273 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -540.388545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081664 (E_RNA) where: Base-Base interactions energy: -393.406 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.002 local terms energy: -148.433383 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -533.067771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.067771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.307675 (E_RNA) where: Base-Base interactions energy: -388.796 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.041 local terms energy: -145.470204 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -521.017580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.017580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.466326 (E_RNA) where: Base-Base interactions energy: -370.278 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.001 local terms energy: -151.187993 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -46.694 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -591.674802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.674802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797746 (E_RNA) where: Base-Base interactions energy: -425.730 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.574 local terms energy: -165.493665 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -51.097 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: 351 Temperature: 0.950000 Total energy: -581.405524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.405524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.724968 (E_RNA) where: Base-Base interactions energy: -414.747 where: short stacking energy: -161.721 Base-Backbone interact. energy: 0.598 local terms energy: -167.576719 where: bonds (distance) C4'-P energy: -28.306 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -576.647770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.647770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.047439 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.002 local terms energy: -157.150535 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -575.626300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.626300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.842225 (E_RNA) where: Base-Base interactions energy: -412.058 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.004 local terms energy: -163.780327 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -49.435 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: 351 Temperature: 1.100000 Total energy: -560.723630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.004059 (E_RNA) where: Base-Base interactions energy: -418.874 where: short stacking energy: -161.606 Base-Backbone interact. energy: -0.001 local terms energy: -144.553331 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -556.105140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.105140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.663856 (E_RNA) where: Base-Base interactions energy: -401.606 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.006 local terms energy: -155.051773 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -550.155444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.155444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470303 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.018 local terms energy: -157.256400 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.315 (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: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -541.148994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.148994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243195 (E_RNA) where: Base-Base interactions energy: -405.684 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.003 local terms energy: -135.556839 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -49.170 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -540.116400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.564201 (E_RNA) where: Base-Base interactions energy: -403.236 where: short stacking energy: -155.161 Base-Backbone interact. energy: -0.004 local terms energy: -137.343958 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -515.031955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423322 (E_RNA) where: Base-Base interactions energy: -379.491 where: short stacking energy: -147.397 Base-Backbone interact. energy: -0.013 local terms energy: -137.919391 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -45.223 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -583.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.082391 (E_RNA) where: Base-Base interactions energy: -415.558 where: short stacking energy: -154.905 Base-Backbone interact. energy: -0.006 local terms energy: -167.518444 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -48.318 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: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.833212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.268059 (E_RNA) where: Base-Base interactions energy: -424.561 where: short stacking energy: -169.789 Base-Backbone interact. energy: -0.005 local terms energy: -169.702008 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -585.938315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.938315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.259090 (E_RNA) where: Base-Base interactions energy: -418.307 where: short stacking energy: -163.133 Base-Backbone interact. energy: -0.001 local terms energy: -167.951670 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -28.463 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -567.895886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.895886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114681 (E_RNA) where: Base-Base interactions energy: -409.010 where: short stacking energy: -157.552 Base-Backbone interact. energy: 0.092 local terms energy: -159.197477 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -49.237 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: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -569.183054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.183054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.544440 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.001 local terms energy: -162.238242 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -552.397286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.397286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.854334 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -155.543 Base-Backbone interact. energy: -0.123 local terms energy: -147.883597 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -46.015 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: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -554.092046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.092046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.446333 (E_RNA) where: Base-Base interactions energy: -405.233 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.001 local terms energy: -149.337092 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -544.031138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.031138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.550328 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.001 local terms energy: -145.470242 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -529.290108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.290108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.699289 (E_RNA) where: Base-Base interactions energy: -389.153 where: short stacking energy: -146.710 Base-Backbone interact. energy: -0.060 local terms energy: -140.720089 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -483.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276409 (E_RNA) where: Base-Base interactions energy: -361.621 where: short stacking energy: -130.580 Base-Backbone interact. energy: -0.890 local terms energy: -120.765445 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -42.836 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -578.430535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.430535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.621157 (E_RNA) where: Base-Base interactions energy: -418.629 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.006 local terms energy: -159.985725 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -47.436 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: 353 Temperature: 0.950000 Total energy: -590.127115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.127115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.519293 (E_RNA) where: Base-Base interactions energy: -425.115 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.403387 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -51.271 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -576.553812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.790533 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -163.290 Base-Backbone interact. energy: -0.002 local terms energy: -158.003792 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -572.028038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.028038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.143016 (E_RNA) where: Base-Base interactions energy: -418.875 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.002 local terms energy: -153.265561 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -557.240888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.240888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.538202 (E_RNA) where: Base-Base interactions energy: -412.165 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.044 local terms energy: -146.076004 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -551.925304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.925304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.312001 (E_RNA) where: Base-Base interactions energy: -409.602 where: short stacking energy: -155.426 Base-Backbone interact. energy: -0.013 local terms energy: -143.920197 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -545.151714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.151714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.441248 (E_RNA) where: Base-Base interactions energy: -401.671 where: short stacking energy: -149.977 Base-Backbone interact. energy: -0.068 local terms energy: -143.701371 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -47.390 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -534.669546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.669546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.947896 (E_RNA) where: Base-Base interactions energy: -400.263 where: short stacking energy: -152.607 Base-Backbone interact. energy: -0.288 local terms energy: -134.640504 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -541.257952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.604224 (E_RNA) where: Base-Base interactions energy: -397.215 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.001 local terms energy: -144.387786 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -502.342338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.342338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.908572 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -135.247 Base-Backbone interact. energy: -0.049 local terms energy: -130.587280 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -41.989 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -589.256536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.256536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480668 (E_RNA) where: Base-Base interactions energy: -426.228 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.004 local terms energy: -163.248965 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.440 tors. eta vs tors. theta energy: -52.035 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -578.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.350596 (E_RNA) where: Base-Base interactions energy: -416.605 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.001 local terms energy: -161.744297 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -48.625 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -574.833314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.833314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.092047 (E_RNA) where: Base-Base interactions energy: -415.900 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.000 local terms energy: -159.191410 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -50.037 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: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -571.395375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.395375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.600822 (E_RNA) where: Base-Base interactions energy: -414.877 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -156.722949 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -50.709 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: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -550.574782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.574782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686273 (E_RNA) where: Base-Base interactions energy: -408.207 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.006 local terms energy: -143.452096 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -560.042264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.264518 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -157.064 Base-Backbone interact. energy: 0.160 local terms energy: -152.241406 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.222 (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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -544.586078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.586078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.267406 (E_RNA) where: Base-Base interactions energy: -396.715 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.006 local terms energy: -148.547030 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -540.441106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680369 (E_RNA) where: Base-Base interactions energy: -417.103 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.001 local terms energy: -123.575929 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -548.694568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.694568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.820946 (E_RNA) where: Base-Base interactions energy: -397.072 where: short stacking energy: -154.734 Base-Backbone interact. energy: 1.971 local terms energy: -153.719895 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -51.111 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: 10, replica: 1 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -517.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.067488 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -145.064 Base-Backbone interact. energy: -0.026 local terms energy: -126.152264 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -47.990 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: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -594.217074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.217074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.510460 (E_RNA) where: Base-Base interactions energy: -425.908 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.000 local terms energy: -168.602220 where: bonds (distance) C4'-P energy: -29.618 bonds (distance) P-C4' energy: -32.332 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -47.579 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -590.604872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.604872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.887496 (E_RNA) where: Base-Base interactions energy: -424.057 where: short stacking energy: -167.183 Base-Backbone interact. energy: -0.001 local terms energy: -166.829558 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -51.066 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -574.883809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.883809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062772 (E_RNA) where: Base-Base interactions energy: -415.297 where: short stacking energy: -163.267 Base-Backbone interact. energy: -0.030 local terms energy: -159.736093 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -51.214 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -584.808814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.808814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.918068 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -158.272 Base-Backbone interact. energy: -0.001 local terms energy: -165.782503 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -51.247 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -549.286929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.286929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.723038 (E_RNA) where: Base-Base interactions energy: -393.695 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.016 local terms energy: -157.390325 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -551.314945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.314945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762262 (E_RNA) where: Base-Base interactions energy: -408.194 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.002 local terms energy: -143.565734 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -48.802 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: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -544.274444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.274444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.577937 (E_RNA) where: Base-Base interactions energy: -397.968 where: short stacking energy: -143.511 Base-Backbone interact. energy: -0.002 local terms energy: -146.607931 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -538.681634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.681634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.272612 (E_RNA) where: Base-Base interactions energy: -399.487 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.006 local terms energy: -139.779534 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -46.748 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: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -554.351798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.351798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.995276 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.003 local terms energy: -151.454671 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -513.865650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.865650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267825 (E_RNA) where: Base-Base interactions energy: -373.905 where: short stacking energy: -137.955 Base-Backbone interact. energy: -0.011 local terms energy: -140.351669 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -46.032 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: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -595.047978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.047978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.492425 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.001 local terms energy: -170.255986 where: bonds (distance) C4'-P energy: -29.235 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.215 tors. eta vs tors. theta energy: -52.021 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: 356 Temperature: 0.950000 Total energy: -589.210671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.210671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.324184 (E_RNA) where: Base-Base interactions energy: -424.549 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -164.773863 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -31.830 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -50.344 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: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -586.597799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.597799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.026335 (E_RNA) where: Base-Base interactions energy: -422.561 where: short stacking energy: -164.953 Base-Backbone interact. energy: -0.004 local terms energy: -164.461253 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -560.425223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.943148 (E_RNA) where: Base-Base interactions energy: -407.718 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.003 local terms energy: -153.221676 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -48.439 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: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -551.671838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208830 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -147.247 Base-Backbone interact. energy: -0.030 local terms energy: -154.980205 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -553.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.205088 (E_RNA) where: Base-Base interactions energy: -406.024 where: short stacking energy: -153.284 Base-Backbone interact. energy: -0.003 local terms energy: -148.195400 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -48.189 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -545.983255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.983255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.342924 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.174 local terms energy: -141.469309 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -46.609 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: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -545.858561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.210600 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.002 local terms energy: -140.116011 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -525.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.927975 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.002 local terms energy: -140.478666 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -499.224541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.027415 (E_RNA) where: Base-Base interactions energy: -370.670 where: short stacking energy: -143.425 Base-Backbone interact. energy: -0.037 local terms energy: -129.320902 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -596.725384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.725384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.179005 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -170.175 Base-Backbone interact. energy: -0.006 local terms energy: -170.856265 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.398 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -584.410614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.410614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.719326 (E_RNA) where: Base-Base interactions energy: -422.808 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.001 local terms energy: -161.910897 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -580.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.249552 (E_RNA) where: Base-Base interactions energy: -424.280 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.968817 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -49.068 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: 357 Temperature: 1.050000 Total energy: -567.264581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.264581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380956 (E_RNA) where: Base-Base interactions energy: -415.469 where: short stacking energy: -160.119 Base-Backbone interact. energy: -0.004 local terms energy: -151.907675 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -51.046 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: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -558.831813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.831813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130763 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.013 local terms energy: -156.650416 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -46.511 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: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -555.337144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.337144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008276 (E_RNA) where: Base-Base interactions energy: -410.840 where: short stacking energy: -157.613 Base-Backbone interact. energy: -0.000 local terms energy: -145.167487 where: bonds (distance) C4'-P energy: -18.130 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -549.016268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.016268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.133884 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.003 local terms energy: -149.294440 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.445 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -537.801265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.415287 (E_RNA) where: Base-Base interactions energy: -389.277 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.001 local terms energy: -149.137536 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -49.180 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: 9, replica: 8 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -522.513158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.513158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.287789 (E_RNA) where: Base-Base interactions energy: -392.531 where: short stacking energy: -146.568 Base-Backbone interact. energy: -0.003 local terms energy: -130.753950 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -475.928079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.928079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.755139 (E_RNA) where: Base-Base interactions energy: -363.906 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.177 local terms energy: -113.672565 where: bonds (distance) C4'-P energy: -11.279 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 1.827 (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: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -592.002170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.002170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.334948 (E_RNA) where: Base-Base interactions energy: -432.004 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.002 local terms energy: -160.329406 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.299 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -579.578530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823281 (E_RNA) where: Base-Base interactions energy: -422.898 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.001 local terms energy: -156.924494 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -573.843155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.843155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.329281 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.000 local terms energy: -159.914189 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -578.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.753546 (E_RNA) where: Base-Base interactions energy: -417.634 where: short stacking energy: -156.378 Base-Backbone interact. energy: -0.020 local terms energy: -161.099272 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -50.548 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -554.749177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.749177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.007373 (E_RNA) where: Base-Base interactions energy: -407.116 where: short stacking energy: -149.107 Base-Backbone interact. energy: -0.023 local terms energy: -147.868541 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -47.105 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: 7 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -548.181262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.181262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.913717 (E_RNA) where: Base-Base interactions energy: -401.813 where: short stacking energy: -153.748 Base-Backbone interact. energy: -0.302 local terms energy: -146.798944 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -48.757 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: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -543.325641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.325641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.601502 (E_RNA) where: Base-Base interactions energy: -396.776 where: short stacking energy: -150.208 Base-Backbone interact. energy: -0.015 local terms energy: -146.810456 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -533.983512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091960 (E_RNA) where: Base-Base interactions energy: -390.248 where: short stacking energy: -146.627 Base-Backbone interact. energy: 2.400 local terms energy: -147.902953 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -529.444249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.444249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.586679 (E_RNA) where: Base-Base interactions energy: -391.036 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.174 local terms energy: -138.376441 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -45.519 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: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -515.877750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.877750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.499935 (E_RNA) where: Base-Base interactions energy: -378.729 where: short stacking energy: -144.616 Base-Backbone interact. energy: 0.037 local terms energy: -139.808358 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -591.801605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.801605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931275 (E_RNA) where: Base-Base interactions energy: -413.810 where: short stacking energy: -158.535 Base-Backbone interact. energy: -0.000 local terms energy: -178.121529 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -34.437 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -52.991 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -594.530248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.530248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.971943 (E_RNA) where: Base-Base interactions energy: -430.480 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.002 local terms energy: -164.489469 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -577.395708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.395708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.529175 (E_RNA) where: Base-Base interactions energy: -422.788 where: short stacking energy: -162.221 Base-Backbone interact. energy: -0.002 local terms energy: -154.739332 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -50.110 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: 359 Temperature: 1.050000 Total energy: -566.186048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.186048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.347801 (E_RNA) where: Base-Base interactions energy: -408.786 where: short stacking energy: -155.206 Base-Backbone interact. energy: -0.000 local terms energy: -157.560952 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.772 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: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -565.469474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.716219 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.001 local terms energy: -157.228169 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -566.508676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.818718 (E_RNA) where: Base-Base interactions energy: -407.971 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.000 local terms energy: -158.847871 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -547.540603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.540603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.970325 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -147.330 Base-Backbone interact. energy: 0.049 local terms energy: -153.757207 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -553.512762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.647388 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -145.156 Base-Backbone interact. energy: -0.002 local terms energy: -151.950601 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.723 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -528.478796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.478796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.845225 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -149.501 Base-Backbone interact. energy: 0.169 local terms energy: -139.350135 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -532.681368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.681368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423425 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.003 local terms energy: -148.947772 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -48.604 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -595.062004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.062004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.299727 (E_RNA) where: Base-Base interactions energy: -427.641 where: short stacking energy: -161.361 Base-Backbone interact. energy: -0.000 local terms energy: -167.658810 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -49.191 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: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -588.505475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.505475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.563688 (E_RNA) where: Base-Base interactions energy: -423.917 where: short stacking energy: -161.084 Base-Backbone interact. energy: -0.001 local terms energy: -164.646063 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -573.646571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.012614 (E_RNA) where: Base-Base interactions energy: -415.683 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.001 local terms energy: -158.328433 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -48.465 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: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -579.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815544 (E_RNA) where: Base-Base interactions energy: -425.972 where: short stacking energy: -161.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.842900 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -563.796234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.796234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.129031 (E_RNA) where: Base-Base interactions energy: -411.747 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.005 local terms energy: -152.377046 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -51.314 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -552.794718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.969506 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.011 local terms energy: -145.229328 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -50.966 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -561.549542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.549542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784372 (E_RNA) where: Base-Base interactions energy: -414.487 where: short stacking energy: -156.799 Base-Backbone interact. energy: -0.290 local terms energy: -147.007600 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -49.267 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: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -531.779538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.779538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168860 (E_RNA) where: Base-Base interactions energy: -390.984 where: short stacking energy: -146.049 Base-Backbone interact. energy: -0.048 local terms energy: -141.137504 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -45.269 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -520.746585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.746585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.228912 (E_RNA) where: Base-Base interactions energy: -391.607 where: short stacking energy: -147.623 Base-Backbone interact. energy: -0.281 local terms energy: -129.341754 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -518.466813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.466813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.800652 (E_RNA) where: Base-Base interactions energy: -387.104 where: short stacking energy: -147.438 Base-Backbone interact. energy: -0.002 local terms energy: -133.100579 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -593.813467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.813467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.938271 (E_RNA) where: Base-Base interactions energy: -434.022 where: short stacking energy: -162.156 Base-Backbone interact. energy: 0.272 local terms energy: -160.188612 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -49.623 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -574.178661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.178661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.317104 (E_RNA) where: Base-Base interactions energy: -420.453 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.128 local terms energy: -153.735255 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -50.318 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: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -571.540415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.540415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.747961 (E_RNA) where: Base-Base interactions energy: -414.865 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.000 local terms energy: -156.882052 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -562.789000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.789000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264417 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.002 local terms energy: -152.763569 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -560.649534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.649534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691680 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -156.974 Base-Backbone interact. energy: -0.002 local terms energy: -155.225577 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -557.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.689180 (E_RNA) where: Base-Base interactions energy: -410.324 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.002 local terms energy: -147.363623 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -49.889 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -550.030722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.030722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296701 (E_RNA) where: Base-Base interactions energy: -400.006 where: short stacking energy: -152.297 Base-Backbone interact. energy: -0.042 local terms energy: -150.447051 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -514.541653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.541653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.767214 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.060 local terms energy: -129.584519 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -42.059 Dist. restrs. and SS energy: 3.226 (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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -526.927388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.927388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.859102 (E_RNA) where: Base-Base interactions energy: -394.600 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.044 local terms energy: -133.215032 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -44.550 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: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -515.720258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271394 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -147.758 Base-Backbone interact. energy: 0.452 local terms energy: -134.171416 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.693 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -592.386618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.531473 (E_RNA) where: Base-Base interactions energy: -425.468 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.002 local terms energy: -167.062044 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -51.117 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -596.206514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.206514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.429504 (E_RNA) where: Base-Base interactions energy: -422.677 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.000 local terms energy: -173.752004 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -34.569 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -586.351929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.351929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.372622 (E_RNA) where: Base-Base interactions energy: -429.041 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.043 local terms energy: -157.288902 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -568.062333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.062333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.417808 (E_RNA) where: Base-Base interactions energy: -417.191 where: short stacking energy: -159.851 Base-Backbone interact. energy: -0.001 local terms energy: -151.225534 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.710 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: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -569.008214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.517609 (E_RNA) where: Base-Base interactions energy: -403.205 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.001 local terms energy: -166.310900 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -47.911 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -561.467171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.467171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793343 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -159.578 Base-Backbone interact. energy: -0.122 local terms energy: -144.032982 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -47.565 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: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -534.128623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.128623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.439160 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -150.321 Base-Backbone interact. energy: 1.495 local terms energy: -149.069976 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -48.983 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: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -547.780510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.780510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.055537 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -151.060 Base-Backbone interact. energy: -0.042 local terms energy: -147.262670 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -519.637915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.637915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.245470 (E_RNA) where: Base-Base interactions energy: -386.588 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.027 local terms energy: -133.630267 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -47.725 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -476.750376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.750376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852357 (E_RNA) where: Base-Base interactions energy: -354.423 where: short stacking energy: -138.670 Base-Backbone interact. energy: 1.640 local terms energy: -135.068999 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -589.776298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.776298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.858128 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -159.020577 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -585.817436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.817436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.873470 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -161.115 Base-Backbone interact. energy: -0.003 local terms energy: -164.685619 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -52.328 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -581.260775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.260775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.680421 (E_RNA) where: Base-Base interactions energy: -421.746 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.001 local terms energy: -159.934285 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.908 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: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -583.457325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.457325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.610423 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -161.641 Base-Backbone interact. energy: -0.018 local terms energy: -164.850615 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.991 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: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -567.999190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.999190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.115407 (E_RNA) where: Base-Base interactions energy: -415.059 where: short stacking energy: -157.495 Base-Backbone interact. energy: -0.001 local terms energy: -153.055313 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -558.162220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.162220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.318941 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.022 local terms energy: -144.980814 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -547.414869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.845629 (E_RNA) where: Base-Base interactions energy: -400.133 where: short stacking energy: -149.687 Base-Backbone interact. energy: -0.003 local terms energy: -147.708762 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -542.762240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.762240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.337777 (E_RNA) where: Base-Base interactions energy: -400.566 where: short stacking energy: -148.866 Base-Backbone interact. energy: -0.001 local terms energy: -142.770139 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -48.330 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: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -523.767976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.767976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.053322 (E_RNA) where: Base-Base interactions energy: -383.196 where: short stacking energy: -143.500 Base-Backbone interact. energy: -0.576 local terms energy: -140.519647 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -506.930342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.930342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.178262 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -137.022 Base-Backbone interact. energy: 1.117 local terms energy: -128.346345 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -590.224242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.224242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.367635 (E_RNA) where: Base-Base interactions energy: -426.475 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.289 local terms energy: -163.603564 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -51.107 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -586.459144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.459144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.552580 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.003 local terms energy: -167.796198 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -580.508163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.508163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.736037 (E_RNA) where: Base-Base interactions energy: -420.943 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.002 local terms energy: -159.790906 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -49.475 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -575.561005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.561005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.706309 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -150.630 Base-Backbone interact. energy: -0.001 local terms energy: -166.418057 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -51.964 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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -550.495804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.495804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.647894 (E_RNA) where: Base-Base interactions energy: -406.046 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.050 local terms energy: -144.551716 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -558.896813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.896813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.139060 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.024 local terms energy: -147.859466 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -49.079 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -537.316306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.316306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.136283 (E_RNA) where: Base-Base interactions energy: -396.114 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.002 local terms energy: -143.764114 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -549.312786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.312786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.911825 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -155.035 Base-Backbone interact. energy: -0.001 local terms energy: -152.657821 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -524.052469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.052469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.246644 (E_RNA) where: Base-Base interactions energy: -386.746 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.003 local terms energy: -137.497376 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -509.782427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.782427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944957 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.007 local terms energy: -127.603413 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -581.554609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.554609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.777976 (E_RNA) where: Base-Base interactions energy: -420.494 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.283708 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -48.818 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -583.465909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.465909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.755942 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.001 local terms energy: -162.543614 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -49.813 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: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -566.159837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.418369 (E_RNA) where: Base-Base interactions energy: -418.733 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.191 local terms energy: -147.493991 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.698 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: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -575.703255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.703255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.083495 (E_RNA) where: Base-Base interactions energy: -417.638 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.007 local terms energy: -158.881137 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -549.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.363759 (E_RNA) where: Base-Base interactions energy: -402.026 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.001 local terms energy: -147.336813 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.096 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: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -558.327310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.327310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.647059 (E_RNA) where: Base-Base interactions energy: -402.004 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.001 local terms energy: -156.642463 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -545.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.286229 (E_RNA) where: Base-Base interactions energy: -402.989 where: short stacking energy: -153.173 Base-Backbone interact. energy: 1.091 local terms energy: -143.388445 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -50.271 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: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -528.506831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.092802 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -145.841 Base-Backbone interact. energy: -0.011 local terms energy: -147.426231 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -538.208159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.777133 (E_RNA) where: Base-Base interactions energy: -396.319 where: short stacking energy: -143.742 Base-Backbone interact. energy: -0.002 local terms energy: -142.455642 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -531.077635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.077635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.555955 (E_RNA) where: Base-Base interactions energy: -382.957 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.005 local terms energy: -148.593296 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -587.244638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.425130 (E_RNA) where: Base-Base interactions energy: -419.714 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.006 local terms energy: -167.704930 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -49.555 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: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -575.098251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536840 (E_RNA) where: Base-Base interactions energy: -430.325 where: short stacking energy: -169.496 Base-Backbone interact. energy: -0.001 local terms energy: -145.210123 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.256 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: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -578.831496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.043507 (E_RNA) where: Base-Base interactions energy: -419.251 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.002 local terms energy: -160.112554 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -35.802 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -574.861381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.213322 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -156.281 Base-Backbone interact. energy: 2.029 local terms energy: -158.432466 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -51.889 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: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -566.284133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.810706 (E_RNA) where: Base-Base interactions energy: -409.334 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.000 local terms energy: -157.475954 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -27.890 tors. eta vs tors. theta energy: -49.763 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -540.603485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.603485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812858 (E_RNA) where: Base-Base interactions energy: -398.650 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.008 local terms energy: -142.155002 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -531.978939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.978939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.608305 (E_RNA) where: Base-Base interactions energy: -396.244 where: short stacking energy: -149.244 Base-Backbone interact. energy: -0.022 local terms energy: -137.642389 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -522.820001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.820001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169123 (E_RNA) where: Base-Base interactions energy: -387.617 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.007 local terms energy: -135.545384 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -541.286533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.286533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.915315 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.002 local terms energy: -147.284690 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -524.489359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008912 (E_RNA) where: Base-Base interactions energy: -379.671 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.000 local terms energy: -145.337515 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -590.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.560162 (E_RNA) where: Base-Base interactions energy: -427.451 where: short stacking energy: -166.154 Base-Backbone interact. energy: -0.001 local terms energy: -163.108830 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -52.465 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -589.533662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.886953 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.001 local terms energy: -168.689521 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.814 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -574.940384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.940384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.430863 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -160.099 Base-Backbone interact. energy: -0.001 local terms energy: -161.004536 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -570.124687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.124687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.357000 (E_RNA) where: Base-Base interactions energy: -413.201 where: short stacking energy: -158.159 Base-Backbone interact. energy: -0.041 local terms energy: -157.114606 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -50.521 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: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -557.980886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.980886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.373569 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.019 local terms energy: -152.383236 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -45.289 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: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -550.319117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.319117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.940503 (E_RNA) where: Base-Base interactions energy: -405.027 where: short stacking energy: -152.304 Base-Backbone interact. energy: 3.319 local terms energy: -149.997930 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -539.463393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.463393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.820526 (E_RNA) where: Base-Base interactions energy: -394.260 where: short stacking energy: -149.410 Base-Backbone interact. energy: -0.271 local terms energy: -146.071342 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -549.242864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.458360 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.138 local terms energy: -145.692058 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -526.108349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.108349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429427 (E_RNA) where: Base-Base interactions energy: -385.621 where: short stacking energy: -148.154 Base-Backbone interact. energy: 0.385 local terms energy: -142.192992 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -44.143 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -525.108287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.108287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.324881 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -145.351 Base-Backbone interact. energy: 2.386 local terms energy: -146.078834 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -42.127 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: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -599.234578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.491823 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.000 local terms energy: -167.404441 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -583.072446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.072446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.191431 (E_RNA) where: Base-Base interactions energy: -416.191 where: short stacking energy: -159.461 Base-Backbone interact. energy: -0.122 local terms energy: -166.878039 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -48.723 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: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -575.098361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.098361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.329001 (E_RNA) where: Base-Base interactions energy: -416.130 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.290 local terms energy: -158.908393 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -51.909 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -557.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.042060 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.015 local terms energy: -159.253703 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -564.804709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.986391 (E_RNA) where: Base-Base interactions energy: -416.952 where: short stacking energy: -157.260 Base-Backbone interact. energy: -0.124 local terms energy: -148.725800 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -554.443586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.965790 (E_RNA) where: Base-Base interactions energy: -400.301 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.242 local terms energy: -154.423615 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -48.404 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: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -553.159736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.159736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.519255 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.124 local terms energy: -157.252722 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -519.716739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.716739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.082798 (E_RNA) where: Base-Base interactions energy: -376.950 where: short stacking energy: -147.935 Base-Backbone interact. energy: -0.243 local terms energy: -142.889694 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -44.381 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -524.649136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.649136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.052799 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.128 local terms energy: -144.399827 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -520.352345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581253 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.001 local terms energy: -135.502557 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -49.333 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: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -594.960513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.960513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447302 (E_RNA) where: Base-Base interactions energy: -429.607 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.001 local terms energy: -165.838645 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -577.907434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.907434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.049122 (E_RNA) where: Base-Base interactions energy: -425.443 where: short stacking energy: -161.722 Base-Backbone interact. energy: -0.213 local terms energy: -152.393663 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -51.637 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: 369 Temperature: 1.000000 Total energy: -580.919951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.919951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.045289 (E_RNA) where: Base-Base interactions energy: -416.343 where: short stacking energy: -159.177 Base-Backbone interact. energy: 2.155 local terms energy: -166.857670 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -49.907 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: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -569.406542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512145 (E_RNA) where: Base-Base interactions energy: -415.891 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.001 local terms energy: -153.620501 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -49.682 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: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -562.575263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220641 (E_RNA) where: Base-Base interactions energy: -411.679 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.001 local terms energy: -151.540400 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -51.711 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -567.919358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.037956 (E_RNA) where: Base-Base interactions energy: -412.195 where: short stacking energy: -152.114 Base-Backbone interact. energy: 0.041 local terms energy: -155.883777 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -26.214 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.070 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: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -541.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.612324 (E_RNA) where: Base-Base interactions energy: -395.948 where: short stacking energy: -147.737 Base-Backbone interact. energy: 0.055 local terms energy: -145.719699 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.227 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: 369 Temperature: 1.250000 Total energy: -558.945630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.945630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.299110 (E_RNA) where: Base-Base interactions energy: -403.856 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.001 local terms energy: -155.442474 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -48.227 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: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -528.031436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338433 (E_RNA) where: Base-Base interactions energy: -395.433 where: short stacking energy: -152.426 Base-Backbone interact. energy: 2.813 local terms energy: -138.063436 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.345 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -522.548299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.548299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.181810 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.016 local terms energy: -126.494701 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -586.911768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.911768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041990 (E_RNA) where: Base-Base interactions energy: -424.610 where: short stacking energy: -163.091 Base-Backbone interact. energy: -0.000 local terms energy: -162.431804 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -583.276849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.706951 (E_RNA) where: Base-Base interactions energy: -418.815 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.006 local terms energy: -164.886066 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -575.392530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.392530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.809860 (E_RNA) where: Base-Base interactions energy: -414.119 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.006 local terms energy: -161.684791 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -573.755746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.755746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.505547 (E_RNA) where: Base-Base interactions energy: -408.496 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.004 local terms energy: -166.005767 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -575.968557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.968557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.287842 (E_RNA) where: Base-Base interactions energy: -420.185 where: short stacking energy: -155.844 Base-Backbone interact. energy: -0.003 local terms energy: -156.099787 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -52.121 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: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -561.835611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.835611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020613 (E_RNA) where: Base-Base interactions energy: -409.782 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.004 local terms energy: -152.234294 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -546.853366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.853366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.106179 (E_RNA) where: Base-Base interactions energy: -400.976 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.001 local terms energy: -146.129226 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -50.099 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: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -533.547770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.903422 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -142.382 Base-Backbone interact. energy: -0.002 local terms energy: -137.883634 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -45.801 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: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -536.073631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.073631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.541613 (E_RNA) where: Base-Base interactions energy: -390.866 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.212 local terms energy: -145.630397 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -520.142734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.473122 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -152.364 Base-Backbone interact. energy: -0.002 local terms energy: -120.974848 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -12.955 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -47.909 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -589.890153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.890153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.965492 (E_RNA) where: Base-Base interactions energy: -433.063 where: short stacking energy: -170.021 Base-Backbone interact. energy: -0.001 local terms energy: -156.901630 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -48.976 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: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -587.589358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943722 (E_RNA) where: Base-Base interactions energy: -427.740 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.003 local terms energy: -160.200996 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -574.546131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.546131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739598 (E_RNA) where: Base-Base interactions energy: -409.177 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.004 local terms energy: -165.558627 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -578.345192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.345192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783978 (E_RNA) where: Base-Base interactions energy: -421.999 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.004 local terms energy: -156.780582 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -564.850143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.850143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.083333 (E_RNA) where: Base-Base interactions energy: -411.338 where: short stacking energy: -154.621 Base-Backbone interact. energy: -0.006 local terms energy: -153.738930 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -49.992 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: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -543.761285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970803 (E_RNA) where: Base-Base interactions energy: -399.982 where: short stacking energy: -149.015 Base-Backbone interact. energy: -0.005 local terms energy: -143.983353 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -548.549365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.099529 (E_RNA) where: Base-Base interactions energy: -392.873 where: short stacking energy: -150.515 Base-Backbone interact. energy: -0.001 local terms energy: -156.224888 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -540.675152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.675152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121270 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -151.237 Base-Backbone interact. energy: 0.554 local terms energy: -152.117332 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.742 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: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -530.329905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.329905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.843710 (E_RNA) where: Base-Base interactions energy: -395.307 where: short stacking energy: -146.499 Base-Backbone interact. energy: -0.003 local terms energy: -135.534051 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -515.119767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.320902 (E_RNA) where: Base-Base interactions energy: -385.057 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.005 local terms energy: -130.259118 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -46.902 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: 1, replica: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -588.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655229 (E_RNA) where: Base-Base interactions energy: -431.036 where: short stacking energy: -166.052 Base-Backbone interact. energy: -0.241 local terms energy: -157.378108 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -49.769 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -581.074965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.074965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343006 (E_RNA) where: Base-Base interactions energy: -419.549 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.018 local terms energy: -162.212699 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -579.874844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.874844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311629 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.001 local terms energy: -164.637048 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -26.012 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -569.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.704400 (E_RNA) where: Base-Base interactions energy: -413.058 where: short stacking energy: -155.608 Base-Backbone interact. energy: -0.039 local terms energy: -156.607515 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.495 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: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -561.727905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.417306 (E_RNA) where: Base-Base interactions energy: -415.874 where: short stacking energy: -162.489 Base-Backbone interact. energy: -0.002 local terms energy: -146.541588 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -561.091841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.091841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.359273 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.000 local terms energy: -152.100171 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.768 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: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -544.482603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.482603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.651628 (E_RNA) where: Base-Base interactions energy: -400.421 where: short stacking energy: -152.813 Base-Backbone interact. energy: 0.867 local terms energy: -145.096668 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -536.785844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.785844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938660 (E_RNA) where: Base-Base interactions energy: -390.261 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.081 local terms energy: -146.596702 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.689 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: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -535.266546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.266546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.465595 (E_RNA) where: Base-Base interactions energy: -398.610 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.003 local terms energy: -136.851778 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -48.974 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -526.541731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.541731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.707665 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -145.543 Base-Backbone interact. energy: -0.082 local terms energy: -145.932454 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -45.450 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: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -581.466236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.466236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728453 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.157 local terms energy: -161.332447 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -28.427 tors. eta vs tors. theta energy: -48.270 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -584.499480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.499480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.888407 (E_RNA) where: Base-Base interactions energy: -421.222 where: short stacking energy: -165.185 Base-Backbone interact. energy: -0.001 local terms energy: -163.666040 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -581.947367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.947367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.007041 (E_RNA) where: Base-Base interactions energy: -420.430 where: short stacking energy: -160.805 Base-Backbone interact. energy: -0.239 local terms energy: -161.338105 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -52.831 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -572.422258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.422258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.671807 (E_RNA) where: Base-Base interactions energy: -412.981 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.256 local terms energy: -159.665074 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -560.687294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.687294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.126209 (E_RNA) where: Base-Base interactions energy: -411.683 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.002 local terms energy: -149.441699 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -547.952129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.952129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133542 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.127 local terms energy: -148.927581 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -28.931 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -541.443173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.676104 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.014 local terms energy: -157.212352 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -537.594223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.223883 (E_RNA) where: Base-Base interactions energy: -396.164 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.007 local terms energy: -142.052225 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.330 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: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -530.287774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.529875 (E_RNA) where: Base-Base interactions energy: -384.694 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.013 local terms energy: -145.822265 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -500.573562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.573562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.002489 (E_RNA) where: Base-Base interactions energy: -379.372 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.028 local terms energy: -121.602066 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -46.093 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: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -580.702444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.702444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.112284 (E_RNA) where: Base-Base interactions energy: -424.874 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.002 local terms energy: -156.236510 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -591.923583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.923583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.073558 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.002 local terms energy: -155.885677 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -581.274530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.499753 (E_RNA) where: Base-Base interactions energy: -420.332 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.239 local terms energy: -161.357038 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.721 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -573.577053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.577053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.928637 (E_RNA) where: Base-Base interactions energy: -414.329 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.001 local terms energy: -159.598777 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.799 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: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -550.469536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.469536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.558336 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.001 local terms energy: -147.879120 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -46.524 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -561.680171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.680171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.024710 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.000 local terms energy: -146.917472 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -541.785810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.785810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057703 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.568 local terms energy: -143.403233 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -46.755 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -529.359394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.359394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.598651 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -148.035 Base-Backbone interact. energy: -0.001 local terms energy: -133.730430 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -521.697060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.697060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.994406 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -142.528 Base-Backbone interact. energy: -0.059 local terms energy: -132.452539 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -45.755 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -511.407747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.407747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.542484 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -141.681 Base-Backbone interact. energy: -0.487 local terms energy: -141.867216 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -43.615 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -581.806074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.806074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.011306 (E_RNA) where: Base-Base interactions energy: -415.116 where: short stacking energy: -159.520 Base-Backbone interact. energy: -0.001 local terms energy: -166.894124 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -48.698 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: 5 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -583.396651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.396651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.661547 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -160.093 Base-Backbone interact. energy: 0.229 local terms energy: -168.288125 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.417 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -575.125608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.476010 (E_RNA) where: Base-Base interactions energy: -409.635 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.001 local terms energy: -166.161864 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.350 (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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -569.290501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.290501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644934 (E_RNA) where: Base-Base interactions energy: -411.754 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.001 local terms energy: -157.890007 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -48.530 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: 1 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -553.660294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.660294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.879185 (E_RNA) where: Base-Base interactions energy: -406.633 where: short stacking energy: -149.728 Base-Backbone interact. energy: -0.005 local terms energy: -147.240808 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -556.927487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.927487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367950 (E_RNA) where: Base-Base interactions energy: -394.933 where: short stacking energy: -153.539 Base-Backbone interact. energy: -0.006 local terms energy: -162.429549 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -48.967 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -548.113272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.113272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387874 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.001 local terms energy: -146.932599 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -47.347 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: 375 Temperature: 1.250000 Total energy: -529.193608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.193608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.781876 (E_RNA) where: Base-Base interactions energy: -393.774 where: short stacking energy: -148.126 Base-Backbone interact. energy: -0.025 local terms energy: -137.012095 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -514.609455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.609455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057389 (E_RNA) where: Base-Base interactions energy: -380.646 where: short stacking energy: -143.903 Base-Backbone interact. energy: 0.139 local terms energy: -134.550317 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -49.620 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -515.269251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.269251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.454545 (E_RNA) where: Base-Base interactions energy: -380.501 where: short stacking energy: -136.024 Base-Backbone interact. energy: -0.005 local terms energy: -134.948440 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -587.917357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.917357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.022975 (E_RNA) where: Base-Base interactions energy: -430.699 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.044 local terms energy: -157.280060 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -48.492 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: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -585.487265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.487265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.680973 (E_RNA) where: Base-Base interactions energy: -424.501 where: short stacking energy: -162.957 Base-Backbone interact. energy: -0.003 local terms energy: -161.891263 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -572.237064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.237064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.421992 (E_RNA) where: Base-Base interactions energy: -417.394 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.158 local terms energy: -154.870635 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -571.656782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.656782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.808419 (E_RNA) where: Base-Base interactions energy: -416.585 where: short stacking energy: -153.243 Base-Backbone interact. energy: -0.000 local terms energy: -155.222939 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -49.889 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: 1 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -540.364334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.364334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.069246 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.016 local terms energy: -143.212824 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -44.054 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: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -547.921303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.921303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660631 (E_RNA) where: Base-Base interactions energy: -398.425 where: short stacking energy: -150.221 Base-Backbone interact. energy: -0.001 local terms energy: -150.234262 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -47.013 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: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -535.949770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.949770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.456316 (E_RNA) where: Base-Base interactions energy: -399.672 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.012 local terms energy: -136.772492 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -542.014735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.014735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.839479 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -153.167 Base-Backbone interact. energy: -0.000 local terms energy: -157.143391 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -527.133251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.133251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.197821 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.007 local terms energy: -143.377652 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -513.678021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.678021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.845205 (E_RNA) where: Base-Base interactions energy: -388.002 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.016 local terms energy: -125.827117 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -15.201 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -46.691 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.521072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.521072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.043791 (E_RNA) where: Base-Base interactions energy: -429.761 where: short stacking energy: -166.667 Base-Backbone interact. energy: -0.000 local terms energy: -164.282007 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -579.901728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.901728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.065237 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -160.585 Base-Backbone interact. energy: -0.127 local terms energy: -158.331292 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -27.994 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -586.396841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.396841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.432548 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -163.177 Base-Backbone interact. energy: -0.002 local terms energy: -166.611013 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -577.802159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.802159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.907815 (E_RNA) where: Base-Base interactions energy: -410.642 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.001 local terms energy: -167.265199 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -35.903 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -50.162 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -553.142221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.560095 (E_RNA) where: Base-Base interactions energy: -398.857 where: short stacking energy: -151.807 Base-Backbone interact. energy: -0.007 local terms energy: -154.695935 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -48.348 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: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -564.487047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.487047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105340 (E_RNA) where: Base-Base interactions energy: -402.368 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.003 local terms energy: -162.734182 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -541.687021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.687021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.490257 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -146.884 Base-Backbone interact. energy: -0.009 local terms energy: -150.158208 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -46.572 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -527.071445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.071445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.092580 (E_RNA) where: Base-Base interactions energy: -383.027 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.008 local terms energy: -145.665974 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -536.308383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.308383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.656123 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -158.401 Base-Backbone interact. energy: -0.002 local terms energy: -144.430540 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -45.118 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -491.414939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.414939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.301652 (E_RNA) where: Base-Base interactions energy: -357.671 where: short stacking energy: -131.597 Base-Backbone interact. energy: 0.557 local terms energy: -136.187686 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -594.122075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.253894 (E_RNA) where: Base-Base interactions energy: -423.526 where: short stacking energy: -164.441 Base-Backbone interact. energy: -0.000 local terms energy: -170.727990 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -24.817 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -571.121808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.121808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.287479 (E_RNA) where: Base-Base interactions energy: -420.633 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.014 local terms energy: -150.640524 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -580.824132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.019419 (E_RNA) where: Base-Base interactions energy: -418.041 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.000 local terms energy: -162.978385 where: bonds (distance) C4'-P energy: -32.560 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.506 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: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -567.050912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.050912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.228891 (E_RNA) where: Base-Base interactions energy: -413.747 where: short stacking energy: -159.262 Base-Backbone interact. energy: -0.001 local terms energy: -155.258565 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.778 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -556.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402999 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -154.360 Base-Backbone interact. energy: -0.020 local terms energy: -156.561050 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.813 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -544.420778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.420778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.627371 (E_RNA) where: Base-Base interactions energy: -403.724 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.002 local terms energy: -140.901311 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -45.969 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -550.352300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.352300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.810480 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.003 local terms energy: -150.476706 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -48.350 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: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -557.302288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.302288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.346095 (E_RNA) where: Base-Base interactions energy: -405.451 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.009 local terms energy: -151.885822 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -30.501 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.441 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -522.122229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.122229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.377190 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -146.246 Base-Backbone interact. energy: -0.059 local terms energy: -129.769961 where: bonds (distance) C4'-P energy: -8.948 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -531.828305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.828305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.346439 (E_RNA) where: Base-Base interactions energy: -393.505 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.001 local terms energy: -138.840371 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -591.972081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.972081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.024427 (E_RNA) where: Base-Base interactions energy: -438.335 where: short stacking energy: -172.328 Base-Backbone interact. energy: -0.001 local terms energy: -153.688287 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -49.128 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -576.642352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.642352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888024 (E_RNA) where: Base-Base interactions energy: -418.711 where: short stacking energy: -159.101 Base-Backbone interact. energy: -0.001 local terms energy: -158.175847 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -565.760750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.760750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137565 (E_RNA) where: Base-Base interactions energy: -408.056 where: short stacking energy: -160.523 Base-Backbone interact. energy: -0.005 local terms energy: -158.124186 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -573.617511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.617511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.784710 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.011 local terms energy: -159.879652 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -28.463 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -560.415512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.662947 (E_RNA) where: Base-Base interactions energy: -411.724 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.001 local terms energy: -150.218991 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -558.472176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.472176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016222 (E_RNA) where: Base-Base interactions energy: -395.517 where: short stacking energy: -151.428 Base-Backbone interact. energy: -0.024 local terms energy: -163.474263 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -48.267 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: 1 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -543.209453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.209453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767892 (E_RNA) where: Base-Base interactions energy: -397.003 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.001 local terms energy: -146.764160 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.983 tors. eta vs tors. theta energy: -47.442 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: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -542.029878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.029878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234741 (E_RNA) where: Base-Base interactions energy: -397.892 where: short stacking energy: -149.285 Base-Backbone interact. energy: -0.016 local terms energy: -144.326779 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -534.227082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525940 (E_RNA) where: Base-Base interactions energy: -390.212 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.001 local terms energy: -144.313033 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -50.037 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -520.721500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.721500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203981 (E_RNA) where: Base-Base interactions energy: -372.654 where: short stacking energy: -136.344 Base-Backbone interact. energy: -0.035 local terms energy: -148.515444 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -45.749 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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -593.254643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.254643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.322874 (E_RNA) where: Base-Base interactions energy: -422.674 where: short stacking energy: -164.402 Base-Backbone interact. energy: -0.002 local terms energy: -170.646681 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -52.718 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -576.512106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.897171 (E_RNA) where: Base-Base interactions energy: -417.028 where: short stacking energy: -156.334 Base-Backbone interact. energy: -0.212 local terms energy: -159.657413 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -580.344422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.344422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.602818 (E_RNA) where: Base-Base interactions energy: -418.248 where: short stacking energy: -157.383 Base-Backbone interact. energy: -0.012 local terms energy: -162.343336 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -50.159 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: 5 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -563.363158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.363158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.044335 (E_RNA) where: Base-Base interactions energy: -402.089 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.011 local terms energy: -162.016841 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -36.370 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.572 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -577.315060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.315060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.008070 (E_RNA) where: Base-Base interactions energy: -420.013 where: short stacking energy: -162.112 Base-Backbone interact. energy: -0.002 local terms energy: -157.993350 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -552.599958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.599958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.718473 (E_RNA) where: Base-Base interactions energy: -401.184 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.469 local terms energy: -151.065241 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -47.538 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -558.937866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.937866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333257 (E_RNA) where: Base-Base interactions energy: -401.837 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.069 local terms energy: -157.427367 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -46.956 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: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -546.290173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.348726 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.042 local terms energy: -138.582495 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.450 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: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -524.523068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.523068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.211543 (E_RNA) where: Base-Base interactions energy: -392.365 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.005 local terms energy: -132.841172 where: bonds (distance) C4'-P energy: -10.175 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -49.401 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: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -498.772076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.772076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154610 (E_RNA) where: Base-Base interactions energy: -376.591 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.055 local terms energy: -122.508720 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -41.217 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -587.837007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.157404 (E_RNA) where: Base-Base interactions energy: -415.767 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.012 local terms energy: -172.379245 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -32.116 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -585.867470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.867470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033861 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.002 local terms energy: -160.434887 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -578.331295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.331295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.370604 (E_RNA) where: Base-Base interactions energy: -418.121 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.001 local terms energy: -160.248461 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -50.613 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: 5 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -561.934301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.934301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426950 (E_RNA) where: Base-Base interactions energy: -405.731 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.176 local terms energy: -158.969181 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.449 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -573.319437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.319437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.530673 (E_RNA) where: Base-Base interactions energy: -409.239 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.042 local terms energy: -164.248956 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -549.675631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.675631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.931847 (E_RNA) where: Base-Base interactions energy: -396.879 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.026 local terms energy: -153.914500 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -21.976 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -548.104444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.104444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.624990 (E_RNA) where: Base-Base interactions energy: -403.628 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.001 local terms energy: -145.184885 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -48.866 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -552.444151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.444151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248504 (E_RNA) where: Base-Base interactions energy: -404.767 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.001 local terms energy: -148.480744 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -47.730 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -542.166189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176785 (E_RNA) where: Base-Base interactions energy: -388.221 where: short stacking energy: -151.065 Base-Backbone interact. energy: 0.352 local terms energy: -155.307318 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -49.382 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -528.216359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.216359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.655745 (E_RNA) where: Base-Base interactions energy: -393.501 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.127 local terms energy: -135.028231 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -588.370353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.370353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472955 (E_RNA) where: Base-Base interactions energy: -425.867 where: short stacking energy: -161.464 Base-Backbone interact. energy: -0.001 local terms energy: -162.605911 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.471 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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -585.513424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.513424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.964237 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -162.910 Base-Backbone interact. energy: -0.122 local terms energy: -165.002594 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -587.715271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.715271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997417 (E_RNA) where: Base-Base interactions energy: -425.096 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -163.470276 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -51.297 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -565.744702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.744702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.985226 (E_RNA) where: Base-Base interactions energy: -411.170 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.009 local terms energy: -154.805625 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -47.962 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: 382 Temperature: 1.100000 Total energy: -565.946269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.946269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.215516 (E_RNA) where: Base-Base interactions energy: -412.355 where: short stacking energy: -159.628 Base-Backbone interact. energy: 0.964 local terms energy: -154.824576 where: bonds (distance) C4'-P energy: -21.835 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -50.571 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -560.025453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.025453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.287892 (E_RNA) where: Base-Base interactions energy: -407.931 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.000 local terms energy: -152.356359 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -552.081263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212421 (E_RNA) where: Base-Base interactions energy: -409.075 where: short stacking energy: -156.455 Base-Backbone interact. energy: -0.004 local terms energy: -143.133705 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -49.891 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: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -527.586772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.586772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.058065 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.635 local terms energy: -142.756598 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -534.652098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.652098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.971516 (E_RNA) where: Base-Base interactions energy: -394.657 where: short stacking energy: -145.236 Base-Backbone interact. energy: -0.000 local terms energy: -140.314399 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -526.703360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.703360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.089879 (E_RNA) where: Base-Base interactions energy: -390.756 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.002 local terms energy: -136.332013 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -47.498 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: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -592.579126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.579126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.935259 (E_RNA) where: Base-Base interactions energy: -429.139 where: short stacking energy: -170.748 Base-Backbone interact. energy: -0.007 local terms energy: -163.789648 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -23.459 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -591.969885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.969885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.306059 (E_RNA) where: Base-Base interactions energy: -427.516 where: short stacking energy: -164.116 Base-Backbone interact. energy: -0.000 local terms energy: -164.789817 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -51.464 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -579.160513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.493789 (E_RNA) where: Base-Base interactions energy: -415.242 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -164.250554 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -32.488 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.775 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: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -574.290527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.290527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.615705 (E_RNA) where: Base-Base interactions energy: -416.169 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.003 local terms energy: -158.533935 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -556.178351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.178351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540228 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.002 local terms energy: -150.719371 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -551.530385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.530385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820705 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -156.390 Base-Backbone interact. energy: -0.000 local terms energy: -150.267849 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -49.103 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: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -560.530372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.530372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.145131 (E_RNA) where: Base-Base interactions energy: -412.928 where: short stacking energy: -155.015 Base-Backbone interact. energy: -0.001 local terms energy: -148.430584 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -543.916295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.916295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.439028 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.019 local terms energy: -142.308108 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -534.524903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.524903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.657561 (E_RNA) where: Base-Base interactions energy: -399.068 where: short stacking energy: -152.042 Base-Backbone interact. energy: -0.058 local terms energy: -135.531642 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -525.039074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.039074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.306044 (E_RNA) where: Base-Base interactions energy: -389.315 where: short stacking energy: -148.684 Base-Backbone interact. energy: -0.030 local terms energy: -135.960901 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -595.987311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.987311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.225813 (E_RNA) where: Base-Base interactions energy: -424.597 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.002 local terms energy: -171.626171 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -34.965 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -52.916 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -584.310119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.310119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.488159 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -163.635 Base-Backbone interact. energy: -0.000 local terms energy: -158.751208 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.178 (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: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -567.992218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.992218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335678 (E_RNA) where: Base-Base interactions energy: -408.022 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.001 local terms energy: -160.312299 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -46.973 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -572.496824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.496824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.621942 (E_RNA) where: Base-Base interactions energy: -411.778 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.001 local terms energy: -160.842400 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -52.403 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -558.154566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.154566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783057 (E_RNA) where: Base-Base interactions energy: -404.277 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.011 local terms energy: -154.494967 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -557.650569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390624 (E_RNA) where: Base-Base interactions energy: -399.311 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.001 local terms energy: -159.079041 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -552.074242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.074242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.304299 (E_RNA) where: Base-Base interactions energy: -405.866 where: short stacking energy: -152.072 Base-Backbone interact. energy: -0.001 local terms energy: -146.437343 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -47.921 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -536.053940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.053940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.504417 (E_RNA) where: Base-Base interactions energy: -388.063 where: short stacking energy: -151.286 Base-Backbone interact. energy: -0.029 local terms energy: -148.411848 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -50.978 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: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -529.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927865 (E_RNA) where: Base-Base interactions energy: -379.117 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.003 local terms energy: -150.807616 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -46.693 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -525.452350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.452350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138651 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -153.538 Base-Backbone interact. energy: -0.005 local terms energy: -132.829729 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -586.987705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.987705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.059608 (E_RNA) where: Base-Base interactions energy: -418.290 where: short stacking energy: -158.532 Base-Backbone interact. energy: -0.003 local terms energy: -168.767004 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -28.337 tors. eta vs tors. theta energy: -52.954 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -579.581884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.581884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.742953 (E_RNA) where: Base-Base interactions energy: -424.928 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.001 local terms energy: -155.442264 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -50.990 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -575.489187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.489187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.813327 (E_RNA) where: Base-Base interactions energy: -411.838 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.016 local terms energy: -163.959630 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.969160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.211974 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -158.479 Base-Backbone interact. energy: -0.006 local terms energy: -170.990527 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -35.640 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -564.584842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884475 (E_RNA) where: Base-Base interactions energy: -416.365 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.000 local terms energy: -148.518886 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -49.743 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: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -553.527402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.999862 (E_RNA) where: Base-Base interactions energy: -408.246 where: short stacking energy: -153.585 Base-Backbone interact. energy: -0.576 local terms energy: -145.178456 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -552.414112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.414112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.584720 (E_RNA) where: Base-Base interactions energy: -400.507 where: short stacking energy: -153.531 Base-Backbone interact. energy: -0.002 local terms energy: -152.076426 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -48.747 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: 8, replica: 7 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -536.788371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.788371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.459347 (E_RNA) where: Base-Base interactions energy: -400.159 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.052 local terms energy: -137.248856 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.947 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -525.054341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.054341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.166158 (E_RNA) where: Base-Base interactions energy: -391.606 where: short stacking energy: -151.196 Base-Backbone interact. energy: -0.008 local terms energy: -134.551903 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -519.964027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.964027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.762463 (E_RNA) where: Base-Base interactions energy: -379.706 where: short stacking energy: -142.631 Base-Backbone interact. energy: -0.004 local terms energy: -141.052789 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -22.511 tors. eta vs tors. theta energy: -45.686 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.426529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.426529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.608681 (E_RNA) where: Base-Base interactions energy: -431.268 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.001 local terms energy: -167.457763 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -580.276342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.276342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.354390 (E_RNA) where: Base-Base interactions energy: -418.894 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.001 local terms energy: -161.459398 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -577.486663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.486663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.559362 (E_RNA) where: Base-Base interactions energy: -415.167 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.005 local terms energy: -162.387699 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -571.173605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.173605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.642540 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.123 local terms energy: -164.649761 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -52.016 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -544.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.092999 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.018 local terms energy: -146.436375 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -27.857 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -565.628717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.832124 (E_RNA) where: Base-Base interactions energy: -407.783 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.588 local terms energy: -157.461403 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -49.144 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -550.590292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.590292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.892823 (E_RNA) where: Base-Base interactions energy: -406.017 where: short stacking energy: -155.084 Base-Backbone interact. energy: -0.413 local terms energy: -144.463019 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -557.235399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.235399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.754364 (E_RNA) where: Base-Base interactions energy: -408.727 where: short stacking energy: -155.106 Base-Backbone interact. energy: -0.012 local terms energy: -149.015273 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -50.282 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -523.310701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.310701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.525165 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -136.888 Base-Backbone interact. energy: -0.002 local terms energy: -144.496684 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -46.824 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -520.714778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.488922 (E_RNA) where: Base-Base interactions energy: -394.164 where: short stacking energy: -152.533 Base-Backbone interact. energy: -0.001 local terms energy: -128.459706 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -16.010 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -588.534381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.534381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.828683 (E_RNA) where: Base-Base interactions energy: -422.803 where: short stacking energy: -164.787 Base-Backbone interact. energy: -0.001 local terms energy: -166.025423 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.345 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -579.037200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.037200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.247514 (E_RNA) where: Base-Base interactions energy: -422.943 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.001 local terms energy: -156.303449 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -574.948837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.948837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.243741 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.005 local terms energy: -170.914374 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -27.694 tors. eta vs tors. theta energy: -51.226 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -557.576565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.576565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.656105 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -152.440 Base-Backbone interact. energy: -0.003 local terms energy: -151.479509 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -564.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.535842 (E_RNA) where: Base-Base interactions energy: -411.462 where: short stacking energy: -150.706 Base-Backbone interact. energy: -0.001 local terms energy: -153.073491 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -558.144930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.144930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610557 (E_RNA) where: Base-Base interactions energy: -404.443 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.290 local terms energy: -153.877716 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -33.850 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.642 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: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -562.031328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.031328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.650864 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.001 local terms energy: -154.591208 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -26.148 tors. eta vs tors. theta energy: -51.197 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -538.075535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.075535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607861 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -149.883 Base-Backbone interact. energy: -0.001 local terms energy: -142.666848 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -49.375 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -531.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.922836 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -149.873 Base-Backbone interact. energy: -0.003 local terms energy: -138.146559 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -508.951001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.243584 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -142.039 Base-Backbone interact. energy: -0.003 local terms energy: -127.205140 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -598.596449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.596449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.706852 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -169.116 Base-Backbone interact. energy: -0.001 local terms energy: -168.217212 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.042 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: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -583.716632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.716632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.816210 (E_RNA) where: Base-Base interactions energy: -424.627 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.122 local terms energy: -159.066941 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -48.306 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -586.657229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.657229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871786 (E_RNA) where: Base-Base interactions energy: -419.167 where: short stacking energy: -161.531 Base-Backbone interact. energy: -0.009 local terms energy: -167.695951 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -25.007 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -562.709554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.709554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017212 (E_RNA) where: Base-Base interactions energy: -412.491 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.001 local terms energy: -150.525417 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -48.490 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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -567.605257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.605257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.137263 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.001 local terms energy: -152.743410 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -49.585 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -549.736171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.736171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448603 (E_RNA) where: Base-Base interactions energy: -406.216 where: short stacking energy: -154.535 Base-Backbone interact. energy: -0.001 local terms energy: -144.231870 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -561.094507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.094507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.440462 (E_RNA) where: Base-Base interactions energy: -407.619 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.001 local terms energy: -153.820627 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -533.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.247582 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.001 local terms energy: -132.670412 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -533.833928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.833928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.915588 (E_RNA) where: Base-Base interactions energy: -397.317 where: short stacking energy: -144.793 Base-Backbone interact. energy: 0.337 local terms energy: -136.935535 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.018 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: 388 Temperature: 1.350000 Total energy: -526.740438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.488822 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -148.357 Base-Backbone interact. energy: -0.002 local terms energy: -130.577667 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -45.530 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: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -594.415628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.415628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.586848 (E_RNA) where: Base-Base interactions energy: -428.379 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.000 local terms energy: -166.207468 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -586.337338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.337338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.566549 (E_RNA) where: Base-Base interactions energy: -422.535 where: short stacking energy: -156.187 Base-Backbone interact. energy: -0.000 local terms energy: -164.031579 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -50.351 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: 5 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -576.578900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.578900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875060 (E_RNA) where: Base-Base interactions energy: -423.755 where: short stacking energy: -162.552 Base-Backbone interact. energy: -0.048 local terms energy: -154.566215 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -569.819768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.819768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018410 (E_RNA) where: Base-Base interactions energy: -414.424 where: short stacking energy: -160.415 Base-Backbone interact. energy: -0.000 local terms energy: -155.593683 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -49.918 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -559.427852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.835990 (E_RNA) where: Base-Base interactions energy: -409.475 where: short stacking energy: -157.293 Base-Backbone interact. energy: -0.005 local terms energy: -150.356749 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -563.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105553 (E_RNA) where: Base-Base interactions energy: -408.240 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.042 local terms energy: -155.823563 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -546.557841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.557841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.981467 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.003 local terms energy: -140.908069 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -50.038 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: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -541.815475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.815475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.956567 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -147.923 Base-Backbone interact. energy: -0.001 local terms energy: -144.209509 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -539.818418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.818418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969631 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -161.066 Base-Backbone interact. energy: -0.000 local terms energy: -141.570032 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -499.083725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.083725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632952 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.213 local terms energy: -118.762534 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -45.430 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -584.878542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.945927 (E_RNA) where: Base-Base interactions energy: -427.896 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.000 local terms energy: -157.049797 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -585.737101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.737101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.886148 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -164.006 Base-Backbone interact. energy: -0.156 local terms energy: -161.983572 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -48.992 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: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -578.212516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.212516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474119 (E_RNA) where: Base-Base interactions energy: -421.922 where: short stacking energy: -165.714 Base-Backbone interact. energy: -0.002 local terms energy: -158.756251 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -35.618 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.380013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.380013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.816518 (E_RNA) where: Base-Base interactions energy: -412.109 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.241 local terms energy: -166.488636 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -562.731133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.943295 (E_RNA) where: Base-Base interactions energy: -400.014 where: short stacking energy: -145.101 Base-Backbone interact. energy: -0.001 local terms energy: -162.928485 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -553.269716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.269716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.814689 (E_RNA) where: Base-Base interactions energy: -409.720 where: short stacking energy: -158.779 Base-Backbone interact. energy: 1.477 local terms energy: -145.571244 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -48.967 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: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -540.490518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.490518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.937014 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -156.370 Base-Backbone interact. energy: -0.001 local terms energy: -140.475824 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -45.084 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: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -544.390100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.598493 (E_RNA) where: Base-Base interactions energy: -391.820 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.001 local terms energy: -152.777558 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -532.624408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.972931 (E_RNA) where: Base-Base interactions energy: -393.657 where: short stacking energy: -147.679 Base-Backbone interact. energy: 0.337 local terms energy: -140.828488 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -47.672 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -516.934270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.934270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.223411 (E_RNA) where: Base-Base interactions energy: -385.396 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.002 local terms energy: -131.825864 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -48.769 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: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -594.342379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.484030 (E_RNA) where: Base-Base interactions energy: -436.470 where: short stacking energy: -170.189 Base-Backbone interact. energy: -0.009 local terms energy: -158.004768 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -48.408 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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -592.689162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.689162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945653 (E_RNA) where: Base-Base interactions energy: -424.883 where: short stacking energy: -162.343 Base-Backbone interact. energy: -0.360 local terms energy: -167.702736 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.310 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: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -569.767086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.767086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078782 (E_RNA) where: Base-Base interactions energy: -413.325 where: short stacking energy: -159.151 Base-Backbone interact. energy: -0.001 local terms energy: -157.947074 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -561.685245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.765838 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.015 local terms energy: -155.191716 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -551.470391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.470391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.678552 (E_RNA) where: Base-Base interactions energy: -405.400 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.001 local terms energy: -146.277242 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.084 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: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -562.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039437 (E_RNA) where: Base-Base interactions energy: -411.406 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.003 local terms energy: -151.630701 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.212 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: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -560.287943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.287943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.605020 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -150.479 Base-Backbone interact. energy: -0.000 local terms energy: -155.536960 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.848 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: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -549.401191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.688536 (E_RNA) where: Base-Base interactions energy: -403.665 where: short stacking energy: -155.871 Base-Backbone interact. energy: -0.001 local terms energy: -146.022814 where: bonds (distance) C4'-P energy: -16.602 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -541.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.467605 (E_RNA) where: Base-Base interactions energy: -391.357 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.029 local terms energy: -150.081665 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -526.767703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.767703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.436681 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -149.732 Base-Backbone interact. energy: -0.001 local terms energy: -132.612954 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -48.609 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -593.225942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.225942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.438368 (E_RNA) where: Base-Base interactions energy: -426.821 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.001 local terms energy: -166.724467 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -580.135617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.135617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.644472 (E_RNA) where: Base-Base interactions energy: -421.978 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.004 local terms energy: -158.662578 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -583.586550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.586550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.781963 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.001 local terms energy: -162.854007 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.726 tors. eta vs tors. theta energy: -51.080 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: 392 Temperature: 1.050000 Total energy: -565.622327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.622327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.870727 (E_RNA) where: Base-Base interactions energy: -411.896 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.001 local terms energy: -154.293873 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -561.363586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.363586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.489215 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -155.024 Base-Backbone interact. energy: 0.571 local terms energy: -156.381804 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -50.428 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: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -563.688214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.688214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.867827 (E_RNA) where: Base-Base interactions energy: -410.876 where: short stacking energy: -154.974 Base-Backbone interact. energy: -0.001 local terms energy: -152.990904 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -543.097913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.097913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.707096 (E_RNA) where: Base-Base interactions energy: -391.666 where: short stacking energy: -149.090 Base-Backbone interact. energy: -0.012 local terms energy: -152.028931 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -45.516 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -545.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.618086 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.145 local terms energy: -145.722086 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -46.538 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -542.973186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.438955 (E_RNA) where: Base-Base interactions energy: -393.344 where: short stacking energy: -146.627 Base-Backbone interact. energy: 0.468 local terms energy: -150.562640 where: bonds (distance) C4'-P energy: -18.361 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -509.918313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.918313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.169754 (E_RNA) where: Base-Base interactions energy: -361.278 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.017 local terms energy: -151.874814 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -43.970 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -592.308059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.308059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.441480 (E_RNA) where: Base-Base interactions energy: -426.469 where: short stacking energy: -162.289 Base-Backbone interact. energy: -0.001 local terms energy: -166.990199 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -52.885 Dist. restrs. and SS energy: 0.133 (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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -573.960126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.960126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.205950 (E_RNA) where: Base-Base interactions energy: -415.381 where: short stacking energy: -156.576 Base-Backbone interact. energy: -0.002 local terms energy: -158.823448 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -577.174938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.174938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.432176 (E_RNA) where: Base-Base interactions energy: -420.331 where: short stacking energy: -159.215 Base-Backbone interact. energy: -0.004 local terms energy: -157.096929 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -569.598343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.598343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.998612 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.007 local terms energy: -161.118428 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -570.046850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.046850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139916 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.002 local terms energy: -163.874248 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -25.397 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -563.005007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.005007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.259023 (E_RNA) where: Base-Base interactions energy: -411.304 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.004 local terms energy: -151.951842 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -50.753 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: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -547.230804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.611511 (E_RNA) where: Base-Base interactions energy: -397.824 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.001 local terms energy: -149.786570 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -49.279 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: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -544.991720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.096391 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.001 local terms energy: -131.367833 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -536.922522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.922522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.359318 (E_RNA) where: Base-Base interactions energy: -405.476 where: short stacking energy: -159.087 Base-Backbone interact. energy: -0.158 local terms energy: -131.725046 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -511.929059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.929059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.575354 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.294 local terms energy: -138.522222 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -593.838632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.838632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.862885 (E_RNA) where: Base-Base interactions energy: -431.234 where: short stacking energy: -162.624 Base-Backbone interact. energy: -0.001 local terms energy: -162.627336 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -574.924214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.241649 (E_RNA) where: Base-Base interactions energy: -419.037 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.007 local terms energy: -156.360666 where: bonds (distance) C4'-P energy: -28.034 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -562.604582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.604582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.905722 (E_RNA) where: Base-Base interactions energy: -415.641 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.023 local terms energy: -147.241740 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -578.564508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.733991 (E_RNA) where: Base-Base interactions energy: -418.860 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.279 local terms energy: -159.595212 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -27.561 tors. eta vs tors. theta energy: -49.499 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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -567.699918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.056001 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -164.456 Base-Backbone interact. energy: -0.000 local terms energy: -146.466854 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -50.805 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -573.822258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.822258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.178529 (E_RNA) where: Base-Base interactions energy: -417.788 where: short stacking energy: -161.231 Base-Backbone interact. energy: -0.002 local terms energy: -156.388594 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -48.968 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -540.189236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.880239 (E_RNA) where: Base-Base interactions energy: -398.691 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.000 local terms energy: -142.188830 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -550.787326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.787326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.088703 (E_RNA) where: Base-Base interactions energy: -411.157 where: short stacking energy: -153.012 Base-Backbone interact. energy: 1.970 local terms energy: -141.901389 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -522.735356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.735356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.166957 (E_RNA) where: Base-Base interactions energy: -397.205 where: short stacking energy: -152.419 Base-Backbone interact. energy: 0.169 local terms energy: -126.130410 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -46.253 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: 10, replica: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -525.001808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.001808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869366 (E_RNA) where: Base-Base interactions energy: -396.236 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.004 local terms energy: -131.264586 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -596.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431191 (E_RNA) where: Base-Base interactions energy: -425.694 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.001 local terms energy: -171.735937 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -581.114376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.114376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598294 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.003 local terms energy: -164.599077 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.109 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: 8 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -564.834863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.834863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.080579 (E_RNA) where: Base-Base interactions energy: -413.244 where: short stacking energy: -163.324 Base-Backbone interact. energy: -0.043 local terms energy: -151.793988 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.851 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: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -574.375597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560722 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.291 local terms energy: -169.505148 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -49.398 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: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -572.823506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.823506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.927241 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.017 local terms energy: -160.350300 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -50.074 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: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -558.613148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.613148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.797405 (E_RNA) where: Base-Base interactions energy: -404.292 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.009 local terms energy: -154.496980 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.762 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: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -544.690224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.690224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.982696 (E_RNA) where: Base-Base interactions energy: -402.406 where: short stacking energy: -151.418 Base-Backbone interact. energy: -0.169 local terms energy: -142.407300 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.036 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: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -550.439918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025959 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.786 local terms energy: -159.160578 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -510.538554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.538554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.021909 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.002 local terms energy: -130.317009 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -45.540 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -524.086925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.086925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.267210 (E_RNA) where: Base-Base interactions energy: -385.361 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.214 local terms energy: -138.739277 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.180 (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: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -592.416239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.416239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.545964 (E_RNA) where: Base-Base interactions energy: -424.173 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.004 local terms energy: -168.368440 where: bonds (distance) C4'-P energy: -32.375 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.502465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.502465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.766790 (E_RNA) where: Base-Base interactions energy: -415.260 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.017 local terms energy: -160.489621 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -581.474372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.701457 (E_RNA) where: Base-Base interactions energy: -416.623 where: short stacking energy: -159.699 Base-Backbone interact. energy: -0.000 local terms energy: -165.078361 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -563.820184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.820184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.015148 (E_RNA) where: Base-Base interactions energy: -412.564 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.003 local terms energy: -151.448686 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.362 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -561.917875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141729 (E_RNA) where: Base-Base interactions energy: -407.416 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.123 local terms energy: -154.602854 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -555.833025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.833025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.467073 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -151.992 Base-Backbone interact. energy: -0.005 local terms energy: -158.587822 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -556.929023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242006 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.012 local terms energy: -153.230063 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -534.906827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.906827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.770990 (E_RNA) where: Base-Base interactions energy: -401.010 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.006 local terms energy: -134.755028 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.371 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -536.172661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.172661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306025 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -145.643 Base-Backbone interact. energy: -0.002 local terms energy: -150.974245 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -503.826267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.826267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.291595 (E_RNA) where: Base-Base interactions energy: -380.311 where: short stacking energy: -139.208 Base-Backbone interact. energy: -0.003 local terms energy: -123.979157 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -595.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.970428 (E_RNA) where: Base-Base interactions energy: -428.249 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.002 local terms energy: -167.719437 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -590.811208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.811208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.025605 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.042 local terms energy: -167.237197 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -53.451 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -575.724167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.724167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.761535 (E_RNA) where: Base-Base interactions energy: -410.819 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.071 local terms energy: -164.871983 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -562.867020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220668 (E_RNA) where: Base-Base interactions energy: -400.589 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.099 local terms energy: -162.531888 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -48.674 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: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -564.564161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831997 (E_RNA) where: Base-Base interactions energy: -418.749 where: short stacking energy: -159.571 Base-Backbone interact. energy: -0.046 local terms energy: -146.289620 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -561.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781205 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.006 local terms energy: -155.793658 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -552.019777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.019777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.325169 (E_RNA) where: Base-Base interactions energy: -399.550 where: short stacking energy: -146.322 Base-Backbone interact. energy: -0.000 local terms energy: -152.774727 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.686 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -548.510596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.510596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680817 (E_RNA) where: Base-Base interactions energy: -405.650 where: short stacking energy: -153.817 Base-Backbone interact. energy: -0.042 local terms energy: -142.988524 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.058 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: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -514.421242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.421242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113974 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -150.385 Base-Backbone interact. energy: -0.003 local terms energy: -125.551838 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -510.991860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.991860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.813513 (E_RNA) where: Base-Base interactions energy: -383.136 where: short stacking energy: -142.244 Base-Backbone interact. energy: -0.015 local terms energy: -128.662183 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -45.318 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: 398 Temperature: 0.900000 Total energy: -594.349381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.349381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.555246 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.004 local terms energy: -175.963659 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -585.869427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.967376 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.005 local terms energy: -164.528698 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -579.419943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.419943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.599950 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.026 local terms energy: -171.197276 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -52.051 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: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -569.587315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.587315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.786661 (E_RNA) where: Base-Base interactions energy: -421.267 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.000 local terms energy: -148.518979 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.023 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: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -561.664199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.755813 (E_RNA) where: Base-Base interactions energy: -413.345 where: short stacking energy: -162.719 Base-Backbone interact. energy: -0.001 local terms energy: -148.409773 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -49.791 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -560.004410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.083726 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.003 local terms energy: -147.620721 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -546.766974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.766974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.033046 (E_RNA) where: Base-Base interactions energy: -405.858 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.004 local terms energy: -141.170800 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -547.169010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.169010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820555 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -157.793 Base-Backbone interact. energy: 0.133 local terms energy: -149.064722 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -51.815 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -509.281098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.281098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.581655 (E_RNA) where: Base-Base interactions energy: -383.841 where: short stacking energy: -149.526 Base-Backbone interact. energy: -0.045 local terms energy: -128.375675 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.680 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -528.826944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.826944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.453079 (E_RNA) where: Base-Base interactions energy: -398.308 where: short stacking energy: -146.559 Base-Backbone interact. energy: -0.077 local terms energy: -131.068143 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -593.859999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.859999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.026189 (E_RNA) where: Base-Base interactions energy: -427.746 where: short stacking energy: -162.771 Base-Backbone interact. energy: -0.002 local terms energy: -166.278167 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -52.225 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: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -580.637596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.637596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.481277 (E_RNA) where: Base-Base interactions energy: -415.578 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.201 local terms energy: -165.702089 where: bonds (distance) C4'-P energy: -31.712 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -577.146555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.146555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.650029 (E_RNA) where: Base-Base interactions energy: -409.511 where: short stacking energy: -161.328 Base-Backbone interact. energy: -0.004 local terms energy: -168.134695 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -568.876909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.876909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.199251 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.004 local terms energy: -151.804641 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -50.178 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -563.355226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.355226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.424303 (E_RNA) where: Base-Base interactions energy: -410.378 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.009 local terms energy: -153.036571 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.555 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: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -561.975172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.975172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.325434 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.001 local terms energy: -147.468169 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -48.824 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -544.499474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.499474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.778517 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.124 local terms energy: -141.232459 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -48.644 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: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -512.721084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.721084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.284101 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.076 local terms energy: -128.135725 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 4.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -536.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358372 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.001 local terms energy: -147.292511 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -50.234 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -524.853589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.681121 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -144.083 Base-Backbone interact. energy: -0.004 local terms energy: -135.530413 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -44.929 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -582.061421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.061421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.521222 (E_RNA) where: Base-Base interactions energy: -414.803 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.001 local terms energy: -167.716753 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -587.247783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.247783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.291029 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.012 local terms energy: -166.083146 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -50.157 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: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -583.385163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.385163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.668426 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -163.363 Base-Backbone interact. energy: -0.005 local terms energy: -160.674041 where: bonds (distance) C4'-P energy: -32.182 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -570.738370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.738370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.448417 (E_RNA) where: Base-Base interactions energy: -415.744 where: short stacking energy: -161.762 Base-Backbone interact. energy: -0.003 local terms energy: -155.701180 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -566.599584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.942553 (E_RNA) where: Base-Base interactions energy: -414.947 where: short stacking energy: -159.523 Base-Backbone interact. energy: -0.003 local terms energy: -151.991776 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -47.478 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: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -557.200568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.400031 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -155.251 Base-Backbone interact. energy: -0.004 local terms energy: -148.432904 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -49.714 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -541.030389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.030389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754709 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.007 local terms energy: -140.362727 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -543.456055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.456055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.039108 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -144.804 Base-Backbone interact. energy: -0.001 local terms energy: -149.932990 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -44.549 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: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -524.274379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.274379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.316454 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -143.835 Base-Backbone interact. energy: -0.005 local terms energy: -141.515981 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -520.706153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.706153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196997 (E_RNA) where: Base-Base interactions energy: -385.032 where: short stacking energy: -147.741 Base-Backbone interact. energy: -0.007 local terms energy: -136.157592 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -47.896 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -582.591931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.591931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.757174 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.003 local terms energy: -164.447706 where: bonds (distance) C4'-P energy: -33.101 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.497 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -590.073361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.228904 (E_RNA) where: Base-Base interactions energy: -428.404 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.011 local terms energy: -161.813585 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -50.703 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: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -584.705504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.705504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.818523 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -160.069 Base-Backbone interact. energy: -0.000 local terms energy: -162.366502 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -568.666440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.666440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.887332 (E_RNA) where: Base-Base interactions energy: -411.223 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.587 local terms energy: -157.447976 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -561.364043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.364043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.534866 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -162.501 Base-Backbone interact. energy: -0.007 local terms energy: -144.222870 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.018 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: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -545.110566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.448988 (E_RNA) where: Base-Base interactions energy: -396.971 where: short stacking energy: -152.304 Base-Backbone interact. energy: -0.001 local terms energy: -148.476875 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -47.841 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: 401 Temperature: 1.200000 Total energy: -537.977830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.977830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.144788 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -160.470 Base-Backbone interact. energy: -0.002 local terms energy: -125.237196 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -46.799 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -528.402912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.402912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.657006 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -141.730 Base-Backbone interact. energy: 0.326 local terms energy: -139.295754 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -43.063 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -532.017977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900927 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -151.909 Base-Backbone interact. energy: -0.007 local terms energy: -137.106905 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -44.898 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -524.443224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.443224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.332351 (E_RNA) where: Base-Base interactions energy: -377.406 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.133 local terms energy: -147.793514 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -597.895252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.895252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.047055 (E_RNA) where: Base-Base interactions energy: -423.473 where: short stacking energy: -168.287 Base-Backbone interact. energy: -0.043 local terms energy: -174.531592 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.081 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: 7 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -585.328820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.328820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491161 (E_RNA) where: Base-Base interactions energy: -425.624 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.088 local terms energy: -159.779286 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -50.521 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: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -580.972045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.972045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.143090 (E_RNA) where: Base-Base interactions energy: -419.815 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.281 local terms energy: -161.047383 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -51.687 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -573.021407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.021407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124360 (E_RNA) where: Base-Base interactions energy: -413.910 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.315 local terms energy: -158.899578 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -50.892 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -548.289827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.651543 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -150.635 Base-Backbone interact. energy: -0.010 local terms energy: -152.262575 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -545.556973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.556973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.884793 (E_RNA) where: Base-Base interactions energy: -394.961 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.480 local terms energy: -150.443340 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -549.432205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.432205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.862921 (E_RNA) where: Base-Base interactions energy: -392.193 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.002 local terms energy: -157.667785 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -548.639468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.639468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.798154 (E_RNA) where: Base-Base interactions energy: -390.695 where: short stacking energy: -150.025 Base-Backbone interact. energy: -0.029 local terms energy: -158.074618 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.358 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -520.996797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.996797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.028499 (E_RNA) where: Base-Base interactions energy: -375.928 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.005 local terms energy: -146.095439 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -531.191616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.191616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.496352 (E_RNA) where: Base-Base interactions energy: -384.668 where: short stacking energy: -145.329 Base-Backbone interact. energy: -0.000 local terms energy: -146.827457 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -52.085 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: 5 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -586.082678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.082678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.285365 (E_RNA) where: Base-Base interactions energy: -419.445 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.002 local terms energy: -166.838620 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -575.542926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.542926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.929084 (E_RNA) where: Base-Base interactions energy: -420.651 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.123 local terms energy: -155.154872 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.342 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -575.712686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.712686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.454014 (E_RNA) where: Base-Base interactions energy: -413.711 where: short stacking energy: -159.219 Base-Backbone interact. energy: -0.004 local terms energy: -162.739259 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -36.238 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -52.933 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -576.999322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.193376 (E_RNA) where: Base-Base interactions energy: -414.443 where: short stacking energy: -159.114 Base-Backbone interact. energy: -0.002 local terms energy: -162.748261 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -50.850 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: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -542.679023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.679023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948646 (E_RNA) where: Base-Base interactions energy: -397.975 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.081 local terms energy: -144.892933 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -46.415 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: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -556.684378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.684378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117109 (E_RNA) where: Base-Base interactions energy: -394.653 where: short stacking energy: -150.844 Base-Backbone interact. energy: -0.000 local terms energy: -162.463658 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -551.061870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.061870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.609946 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.001 local terms energy: -145.576562 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -538.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.492005 (E_RNA) where: Base-Base interactions energy: -390.009 where: short stacking energy: -145.292 Base-Backbone interact. energy: 0.386 local terms energy: -149.869071 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -528.831347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.831347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.632413 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.002 local terms energy: -142.177561 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -520.757150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.757150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379470 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -139.534 Base-Backbone interact. energy: -0.007 local terms energy: -147.749569 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -46.515 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -592.732378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.732378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.039192 (E_RNA) where: Base-Base interactions energy: -425.696 where: short stacking energy: -164.539 Base-Backbone interact. energy: -0.000 local terms energy: -167.342655 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -50.286 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: 5 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -581.041931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.041931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190200 (E_RNA) where: Base-Base interactions energy: -422.067 where: short stacking energy: -161.123 Base-Backbone interact. energy: -0.001 local terms energy: -159.122994 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -567.463297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.463297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.622248 (E_RNA) where: Base-Base interactions energy: -412.204 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.001 local terms energy: -155.417055 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -579.516289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.516289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.798226 (E_RNA) where: Base-Base interactions energy: -421.583 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.008 local terms energy: -158.207329 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -563.853638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.853638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.154716 (E_RNA) where: Base-Base interactions energy: -407.212 where: short stacking energy: -151.403 Base-Backbone interact. energy: -0.000 local terms energy: -156.942149 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.217 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: 404 Temperature: 1.150000 Total energy: -539.984238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.984238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.329048 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -142.600 Base-Backbone interact. energy: -0.078 local terms energy: -142.741706 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -550.273241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.273241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353659 (E_RNA) where: Base-Base interactions energy: -402.241 where: short stacking energy: -154.382 Base-Backbone interact. energy: -0.002 local terms energy: -148.110704 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -47.758 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: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -526.397334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.397334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.055937 (E_RNA) where: Base-Base interactions energy: -388.130 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.018 local terms energy: -138.908398 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -525.381047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.381047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.827546 (E_RNA) where: Base-Base interactions energy: -382.830 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.016 local terms energy: -143.981528 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -23.900 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -530.573921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.573921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.927839 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.001 local terms energy: -147.225851 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -582.880968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.930115 (E_RNA) where: Base-Base interactions energy: -424.596 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.001 local terms energy: -160.576571 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -584.664339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.664339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.909241 (E_RNA) where: Base-Base interactions energy: -423.609 where: short stacking energy: -163.962 Base-Backbone interact. energy: -0.000 local terms energy: -161.300032 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -575.218336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.218336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.645833 (E_RNA) where: Base-Base interactions energy: -427.190 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.241 local terms energy: -148.214984 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -49.059 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: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -560.415352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.415352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.771439 (E_RNA) where: Base-Base interactions energy: -406.380 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.000 local terms energy: -154.391533 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -574.646702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.646702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.928991 (E_RNA) where: Base-Base interactions energy: -419.266 where: short stacking energy: -159.703 Base-Backbone interact. energy: -0.001 local terms energy: -155.661978 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.232 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: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -557.764010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.764010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.186648 (E_RNA) where: Base-Base interactions energy: -405.719 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.018 local terms energy: -152.449248 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.352 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -551.258657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.258657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822674 (E_RNA) where: Base-Base interactions energy: -401.844 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.002 local terms energy: -149.976846 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -529.508658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.508658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898513 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -148.887 Base-Backbone interact. energy: -0.003 local terms energy: -132.685500 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -531.849062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.849062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699484 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -146.989 Base-Backbone interact. energy: -0.001 local terms energy: -148.798522 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -514.843964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.843964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.350873 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.001 local terms energy: -133.075758 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -589.271883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.271883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358532 (E_RNA) where: Base-Base interactions energy: -426.804 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.003 local terms energy: -162.551419 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.918 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: 406 Temperature: 0.950000 Total energy: -580.042614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208466 (E_RNA) where: Base-Base interactions energy: -414.860 where: short stacking energy: -154.317 Base-Backbone interact. energy: -0.156 local terms energy: -165.192382 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -580.064074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337295 (E_RNA) where: Base-Base interactions energy: -423.704 where: short stacking energy: -165.295 Base-Backbone interact. energy: -0.000 local terms energy: -156.632844 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -568.357409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653932 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.001 local terms energy: -160.761406 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -48.410 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: 406 Temperature: 1.100000 Total energy: -567.527141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783269 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.002 local terms energy: -157.894226 where: bonds (distance) C4'-P energy: -30.092 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -553.931938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.931938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373636 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.001 local terms energy: -144.603156 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -540.281244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.281244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.643126 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -151.501 Base-Backbone interact. energy: -0.003 local terms energy: -145.011681 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -49.246 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: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -521.882340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.882340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.476097 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -142.939 Base-Backbone interact. energy: -0.082 local terms energy: -144.733337 where: bonds (distance) C4'-P energy: -25.119 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.829 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -535.425612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.425612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821057 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -154.267 Base-Backbone interact. energy: -0.007 local terms energy: -135.716405 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -533.254623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.254623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.736485 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -146.105 Base-Backbone interact. energy: -0.007 local terms energy: -136.023777 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -48.868 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -596.381559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.381559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615372 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -167.866 Base-Backbone interact. energy: -0.002 local terms energy: -159.648158 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -51.527 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -590.902678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.902678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.207456 (E_RNA) where: Base-Base interactions energy: -422.259 where: short stacking energy: -160.045 Base-Backbone interact. energy: -0.000 local terms energy: -168.948713 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -34.157 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.324 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: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -576.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.495103 (E_RNA) where: Base-Base interactions energy: -424.854 where: short stacking energy: -161.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.640302 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -47.950 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: 407 Temperature: 1.050000 Total energy: -572.414244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.414244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.598497 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.005 local terms energy: -153.959507 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -50.656 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: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -555.562812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.562812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.171715 (E_RNA) where: Base-Base interactions energy: -403.518 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.001 local terms energy: -152.653362 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.257 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: 407 Temperature: 1.150000 Total energy: -561.644992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.900475 (E_RNA) where: Base-Base interactions energy: -402.234 where: short stacking energy: -155.363 Base-Backbone interact. energy: -0.005 local terms energy: -159.661765 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -48.955 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: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -550.530930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.870069 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -152.799 Base-Backbone interact. energy: -0.003 local terms energy: -146.065020 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.969 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: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -558.292128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.292128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809343 (E_RNA) where: Base-Base interactions energy: -406.435 where: short stacking energy: -155.542 Base-Backbone interact. energy: -0.004 local terms energy: -152.370789 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -49.189 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: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -532.898249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.898249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.366968 (E_RNA) where: Base-Base interactions energy: -395.234 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.003 local terms energy: -138.130419 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -48.514 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: 8 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -527.219354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.219354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.586808 (E_RNA) where: Base-Base interactions energy: -391.891 where: short stacking energy: -147.742 Base-Backbone interact. energy: 0.245 local terms energy: -135.940617 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -47.102 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: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -592.660586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981384 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -167.852 Base-Backbone interact. energy: -0.000 local terms energy: -162.603395 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -586.529697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.529697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.860833 (E_RNA) where: Base-Base interactions energy: -422.748 where: short stacking energy: -164.524 Base-Backbone interact. energy: -0.003 local terms energy: -164.109553 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -583.143922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.143922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.412425 (E_RNA) where: Base-Base interactions energy: -418.851 where: short stacking energy: -161.454 Base-Backbone interact. energy: -0.001 local terms energy: -164.561188 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -51.932 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -574.108827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.108827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.349685 (E_RNA) where: Base-Base interactions energy: -416.250 where: short stacking energy: -159.624 Base-Backbone interact. energy: -0.003 local terms energy: -158.096835 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: -48.372 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: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -573.470098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.470098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.752011 (E_RNA) where: Base-Base interactions energy: -423.806 where: short stacking energy: -164.534 Base-Backbone interact. energy: -0.002 local terms energy: -149.943440 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -49.815 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: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -550.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323891 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -151.528 Base-Backbone interact. energy: -0.299 local terms energy: -148.681970 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -49.281 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: 10 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -540.287178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.287178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.435388 (E_RNA) where: Base-Base interactions energy: -400.357 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.002 local terms energy: -140.076636 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -542.526349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.526349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.871815 (E_RNA) where: Base-Base interactions energy: -401.636 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.578 local terms energy: -140.657822 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -45.139 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: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -537.757715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.014881 (E_RNA) where: Base-Base interactions energy: -390.827 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.006 local terms energy: -147.182569 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -44.804 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -521.991127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.436921 (E_RNA) where: Base-Base interactions energy: -381.102 where: short stacking energy: -142.622 Base-Backbone interact. energy: -0.174 local terms energy: -141.161281 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -45.638 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: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -589.500059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.500059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.941469 (E_RNA) where: Base-Base interactions energy: -422.014 where: short stacking energy: -164.818 Base-Backbone interact. energy: -0.000 local terms energy: -167.927130 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -588.175121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.175121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.393623 (E_RNA) where: Base-Base interactions energy: -421.618 where: short stacking energy: -165.351 Base-Backbone interact. energy: -0.007 local terms energy: -166.769153 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -23.828 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -572.993101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.208144 (E_RNA) where: Base-Base interactions energy: -418.436 where: short stacking energy: -160.877 Base-Backbone interact. energy: -0.041 local terms energy: -154.731366 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -49.978 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -584.322192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.322192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.421084 (E_RNA) where: Base-Base interactions energy: -425.476 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.943866 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.150 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: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -563.201798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.201798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478248 (E_RNA) where: Base-Base interactions energy: -408.585 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.001 local terms energy: -154.892913 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -568.624975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.624975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805089 (E_RNA) where: Base-Base interactions energy: -416.273 where: short stacking energy: -158.091 Base-Backbone interact. energy: -0.213 local terms energy: -152.319336 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -548.633579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.633579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.810496 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.002 local terms energy: -149.463898 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -546.692219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.692219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963517 (E_RNA) where: Base-Base interactions energy: -402.709 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.005 local terms energy: -144.249495 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -545.491777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.491777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.647144 (E_RNA) where: Base-Base interactions energy: -395.222 where: short stacking energy: -147.570 Base-Backbone interact. energy: -0.599 local terms energy: -149.826277 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -522.494334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.494334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.845439 (E_RNA) where: Base-Base interactions energy: -390.677 where: short stacking energy: -143.219 Base-Backbone interact. energy: 0.651 local terms energy: -132.819470 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.410 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -595.225128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.225128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.252270 (E_RNA) where: Base-Base interactions energy: -426.317 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.002 local terms energy: -168.933268 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -49.809 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -580.144377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.144377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.525010 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.157 local terms energy: -161.976303 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.848 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -587.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391086 (E_RNA) where: Base-Base interactions energy: -426.279 where: short stacking energy: -162.151 Base-Backbone interact. energy: -0.002 local terms energy: -161.109604 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -50.505 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: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -581.316238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.316238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.424177 (E_RNA) where: Base-Base interactions energy: -420.470 where: short stacking energy: -160.093 Base-Backbone interact. energy: -0.016 local terms energy: -161.431138 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -569.332208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.332208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.596804 (E_RNA) where: Base-Base interactions energy: -416.936 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.013 local terms energy: -152.648003 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -50.112 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -567.725537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.725537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.876294 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.417 local terms energy: -146.896427 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -542.418170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.049674 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.007 local terms energy: -152.482627 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -559.751499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.751499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269576 (E_RNA) where: Base-Base interactions energy: -405.931 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.002 local terms energy: -154.336188 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -536.512582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.512582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.204035 (E_RNA) where: Base-Base interactions energy: -386.897 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.000 local terms energy: -150.307068 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -529.272265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.272265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.682985 (E_RNA) where: Base-Base interactions energy: -389.937 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.614 local terms energy: -139.131756 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -47.583 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -596.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.646054 (E_RNA) where: Base-Base interactions energy: -431.490 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.000 local terms energy: -165.155391 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -52.493 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: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -592.129722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.129722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.436480 (E_RNA) where: Base-Base interactions energy: -424.825 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.002 local terms energy: -167.609148 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -50.874 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: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -579.477553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.477553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.749797 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.001 local terms energy: -168.048084 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -50.927 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: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -566.967888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.967888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.883570 (E_RNA) where: Base-Base interactions energy: -407.132 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.008 local terms energy: -160.743717 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.691 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: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -565.517976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.517976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.100151 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -155.280 Base-Backbone interact. energy: -0.160 local terms energy: -162.061404 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -33.343 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -557.307169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.307169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.534152 (E_RNA) where: Base-Base interactions energy: -406.509 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.002 local terms energy: -152.421017 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -564.005258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.259118 (E_RNA) where: Base-Base interactions energy: -409.773 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.001 local terms energy: -154.485239 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -47.865 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -557.427599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.427599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.255978 (E_RNA) where: Base-Base interactions energy: -402.882 where: short stacking energy: -152.397 Base-Backbone interact. energy: -0.002 local terms energy: -155.371955 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -534.359660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.359660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.677961 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.002 local terms energy: -141.307542 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -516.973759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.973759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398608 (E_RNA) where: Base-Base interactions energy: -383.595 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.551 local terms energy: -133.252068 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -42.810 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -595.513908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.513908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.805785 (E_RNA) where: Base-Base interactions energy: -422.375 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.239 local terms energy: -173.192124 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -52.857 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -574.513975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.708656 (E_RNA) where: Base-Base interactions energy: -420.753 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.001 local terms energy: -153.954504 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -50.527 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -570.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.368371 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -159.122 Base-Backbone interact. energy: -0.458 local terms energy: -156.368526 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -50.047 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -573.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.788715 (E_RNA) where: Base-Base interactions energy: -414.835 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.001 local terms energy: -158.953389 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -573.052072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.052072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.223203 (E_RNA) where: Base-Base interactions energy: -411.781 where: short stacking energy: -155.357 Base-Backbone interact. energy: -0.002 local terms energy: -161.439870 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -48.530 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: 412 Temperature: 1.150000 Total energy: -567.540539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.744268 (E_RNA) where: Base-Base interactions energy: -408.304 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.001 local terms energy: -159.613044 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -540.650848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.978344 (E_RNA) where: Base-Base interactions energy: -390.706 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.001 local terms energy: -150.271282 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.673 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -46.996 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: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -537.051158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.051158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.666549 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -151.480 Base-Backbone interact. energy: 0.496 local terms energy: -136.817388 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -531.138777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.138777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.254866 (E_RNA) where: Base-Base interactions energy: -387.734 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.015 local terms energy: -143.505284 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -47.025 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: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -525.583094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.583094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.091419 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -150.032 Base-Backbone interact. energy: -0.017 local terms energy: -136.165823 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -48.879 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: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -594.197539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.197539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.212666 (E_RNA) where: Base-Base interactions energy: -424.887 where: short stacking energy: -158.766 Base-Backbone interact. energy: -0.001 local terms energy: -169.324556 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -48.796 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -576.936545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135687 (E_RNA) where: Base-Base interactions energy: -422.884 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.047 local terms energy: -154.205148 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -49.710 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: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -576.783330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.783330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.828291 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -161.929 Base-Backbone interact. energy: -0.001 local terms energy: -157.164282 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.911 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: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -574.822325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.822325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002702 (E_RNA) where: Base-Base interactions energy: -410.660 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.002 local terms energy: -164.340641 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -49.490 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: 413 Temperature: 1.100000 Total energy: -564.100473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653374 (E_RNA) where: Base-Base interactions energy: -410.099 where: short stacking energy: -157.378 Base-Backbone interact. energy: -0.000 local terms energy: -154.553916 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -553.303835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.303835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.472732 (E_RNA) where: Base-Base interactions energy: -408.307 where: short stacking energy: -158.520 Base-Backbone interact. energy: -0.004 local terms energy: -146.149262 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -544.862129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.862129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.161637 (E_RNA) where: Base-Base interactions energy: -397.347 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.050 local terms energy: -147.943990 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -540.645368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.002585 (E_RNA) where: Base-Base interactions energy: -393.654 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.059 local terms energy: -147.289844 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -48.469 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: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -519.249141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.951304 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.007 local terms energy: -132.108450 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -42.611 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -543.720261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.720261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.124848 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -151.085 Base-Backbone interact. energy: -0.162 local terms energy: -146.360625 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -48.757 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -588.250945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.250945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.443835 (E_RNA) where: Base-Base interactions energy: -425.310 where: short stacking energy: -162.764 Base-Backbone interact. energy: -0.001 local terms energy: -163.132598 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -582.865378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.865378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.107848 (E_RNA) where: Base-Base interactions energy: -422.069 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.001 local terms energy: -161.038105 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -51.304 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -578.330299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.538305 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.001 local terms energy: -156.197071 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -566.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.355361 (E_RNA) where: Base-Base interactions energy: -410.091 where: short stacking energy: -158.169 Base-Backbone interact. energy: -0.001 local terms energy: -157.263960 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -566.075458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.075458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.321846 (E_RNA) where: Base-Base interactions energy: -413.271 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.001 local terms energy: -153.049744 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -49.311 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: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -563.426200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.426200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.742810 (E_RNA) where: Base-Base interactions energy: -407.601 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.001 local terms energy: -156.204457 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -544.150022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.150022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.396726 (E_RNA) where: Base-Base interactions energy: -394.061 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.185 local terms energy: -150.150371 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -48.027 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: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -548.173363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.173363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.569616 (E_RNA) where: Base-Base interactions energy: -394.799 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.577 local terms energy: -153.994175 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -530.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.212365 (E_RNA) where: Base-Base interactions energy: -396.431 where: short stacking energy: -148.069 Base-Backbone interact. energy: -0.010 local terms energy: -134.771256 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.637 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: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -521.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.247927 (E_RNA) where: Base-Base interactions energy: -384.944 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.097 local terms energy: -137.206561 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -578.784612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.784612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.188334 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -160.422 Base-Backbone interact. energy: -0.043 local terms energy: -160.387801 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -571.250026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.601034 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -157.486 Base-Backbone interact. energy: -0.003 local terms energy: -158.428858 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -578.760061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.760061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.806969 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.290 local terms energy: -153.351131 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -49.179 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -568.360639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.360639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.632939 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -160.019 Base-Backbone interact. energy: -0.001 local terms energy: -153.681697 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -558.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.316742 (E_RNA) where: Base-Base interactions energy: -408.924 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.000 local terms energy: -149.392248 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -48.220 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -541.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.219150 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -140.606 Base-Backbone interact. energy: -0.083 local terms energy: -149.131380 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.088 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: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -555.386278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.386278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.535525 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.000 local terms energy: -137.775462 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -50.274 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -531.489732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.489732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.648881 (E_RNA) where: Base-Base interactions energy: -397.653 where: short stacking energy: -149.152 Base-Backbone interact. energy: -0.003 local terms energy: -133.992792 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -532.673022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.673022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.367788 (E_RNA) where: Base-Base interactions energy: -396.714 where: short stacking energy: -151.848 Base-Backbone interact. energy: -0.001 local terms energy: -136.652650 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -517.164541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.164541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.973685 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -140.909 Base-Backbone interact. energy: -0.002 local terms energy: -141.141114 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -591.225953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.225953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346188 (E_RNA) where: Base-Base interactions energy: -428.531 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.001 local terms energy: -162.814230 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -589.250544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.400669 (E_RNA) where: Base-Base interactions energy: -423.348 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.000 local terms energy: -166.052784 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -578.685325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.685325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.117952 (E_RNA) where: Base-Base interactions energy: -415.219 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.004 local terms energy: -163.894884 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.203 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -570.121768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.707864 (E_RNA) where: Base-Base interactions energy: -414.436 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.001 local terms energy: -156.270243 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -552.892752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.892752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.966473 (E_RNA) where: Base-Base interactions energy: -409.266 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.005 local terms energy: -143.694925 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -48.105 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -560.748619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.043905 (E_RNA) where: Base-Base interactions energy: -408.109 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.010 local terms energy: -152.924917 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -50.257 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -547.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.874183 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.000 local terms energy: -144.406607 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -48.201 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -544.994162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.994162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.560247 (E_RNA) where: Base-Base interactions energy: -394.327 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.003 local terms energy: -151.230321 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -534.941280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.903483 (E_RNA) where: Base-Base interactions energy: -395.588 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.003 local terms energy: -140.312658 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -519.569130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.569130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.817566 (E_RNA) where: Base-Base interactions energy: -394.663 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.003 local terms energy: -125.152274 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -9.168 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -588.696768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.696768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794822 (E_RNA) where: Base-Base interactions energy: -421.109 where: short stacking energy: -159.669 Base-Backbone interact. energy: -0.001 local terms energy: -167.685112 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -50.962 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -585.015600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.015600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.213108 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -163.348 Base-Backbone interact. energy: -0.008 local terms energy: -164.002896 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -52.268 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: 417 Temperature: 1.000000 Total energy: -588.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.523142 (E_RNA) where: Base-Base interactions energy: -428.487 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.158 local terms energy: -159.878629 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.246 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: 417 Temperature: 1.050000 Total energy: -559.674913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.674913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.746391 (E_RNA) where: Base-Base interactions energy: -400.722 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.049 local terms energy: -158.975268 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -46.217 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -568.421192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.421192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.745537 (E_RNA) where: Base-Base interactions energy: -413.173 where: short stacking energy: -156.734 Base-Backbone interact. energy: -0.000 local terms energy: -155.572218 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -559.850247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.850247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112106 (E_RNA) where: Base-Base interactions energy: -414.740 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.003 local terms energy: -145.368927 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -550.649093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.649093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209356 (E_RNA) where: Base-Base interactions energy: -397.971 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.003 local terms energy: -153.235576 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -51.115 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: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -550.430627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.430627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866196 (E_RNA) where: Base-Base interactions energy: -397.763 where: short stacking energy: -154.219 Base-Backbone interact. energy: -0.001 local terms energy: -153.102695 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -48.809 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: 9, replica: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -545.691113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.691113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.792099 (E_RNA) where: Base-Base interactions energy: -402.290 where: short stacking energy: -151.371 Base-Backbone interact. energy: -0.013 local terms energy: -147.975248 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -527.426662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.426662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.514300 (E_RNA) where: Base-Base interactions energy: -390.666 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.002 local terms energy: -136.846620 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -50.884 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: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -587.670520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.670520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.945304 (E_RNA) where: Base-Base interactions energy: -424.722 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.010 local terms energy: -163.213057 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.882 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: 418 Temperature: 0.950000 Total energy: -583.711799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.711799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908599 (E_RNA) where: Base-Base interactions energy: -422.610 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.245 local terms energy: -161.053500 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -573.759260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.759260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.006760 (E_RNA) where: Base-Base interactions energy: -418.842 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.001 local terms energy: -155.276288 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -570.039714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.039714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.213551 (E_RNA) where: Base-Base interactions energy: -418.172 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.165 local terms energy: -151.876923 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -571.398791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782235 (E_RNA) where: Base-Base interactions energy: -417.003 where: short stacking energy: -157.337 Base-Backbone interact. energy: -0.001 local terms energy: -154.778129 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -50.022 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -556.495220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.495220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234344 (E_RNA) where: Base-Base interactions energy: -402.329 where: short stacking energy: -153.024 Base-Backbone interact. energy: -0.018 local terms energy: -154.887229 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -50.426 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: 418 Temperature: 1.200000 Total energy: -563.751695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.751695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.191682 (E_RNA) where: Base-Base interactions energy: -405.798 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.003 local terms energy: -158.390341 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -26.879 tors. eta vs tors. theta energy: -52.160 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -540.939116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.939116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.757766 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.003 local terms energy: -140.283150 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -535.171118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.171118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.077242 (E_RNA) where: Base-Base interactions energy: -391.072 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.043 local terms energy: -144.961866 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -27.530 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -539.171604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.171604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.846908 (E_RNA) where: Base-Base interactions energy: -385.417 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.173 local terms energy: -154.257575 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.494 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: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -596.853283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.853283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146326 (E_RNA) where: Base-Base interactions energy: -424.060 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.001 local terms energy: -173.084943 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -53.583 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: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -590.599912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.599912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.916499 (E_RNA) where: Base-Base interactions energy: -421.592 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.156 local terms energy: -169.169041 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -52.178 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: 419 Temperature: 1.000000 Total energy: -568.948177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.948177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059159 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -160.807 Base-Backbone interact. energy: -0.003 local terms energy: -147.036800 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -580.478915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.478915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.120270 (E_RNA) where: Base-Base interactions energy: -423.719 where: short stacking energy: -160.058 Base-Backbone interact. energy: -0.001 local terms energy: -157.399754 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -562.956241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.956241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.183600 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.172 local terms energy: -148.686930 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -554.530724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.530724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.613712 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.005 local terms energy: -150.362585 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -47.275 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: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -546.704112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.704112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.087043 (E_RNA) where: Base-Base interactions energy: -405.226 where: short stacking energy: -149.999 Base-Backbone interact. energy: -0.006 local terms energy: -141.855221 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -542.212937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.724382 (E_RNA) where: Base-Base interactions energy: -395.591 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.157 local terms energy: -146.976685 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -548.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312942 (E_RNA) where: Base-Base interactions energy: -396.442 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.002 local terms energy: -151.869029 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -518.886240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.886240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.351251 (E_RNA) where: Base-Base interactions energy: -377.613 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.077 local terms energy: -141.661124 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -49.651 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: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -591.280540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.280540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.457698 (E_RNA) where: Base-Base interactions energy: -431.428 where: short stacking energy: -167.594 Base-Backbone interact. energy: -0.001 local terms energy: -160.029083 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -577.172469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.172469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.288491 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.001 local terms energy: -154.951517 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -572.423553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.423553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.813738 (E_RNA) where: Base-Base interactions energy: -415.964 where: short stacking energy: -158.936 Base-Backbone interact. energy: -0.002 local terms energy: -156.847566 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -49.178 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: 420 Temperature: 1.050000 Total energy: -573.214012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.214012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.288916 (E_RNA) where: Base-Base interactions energy: -419.332 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.041 local terms energy: -153.915674 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -569.834007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.126244 (E_RNA) where: Base-Base interactions energy: -410.079 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.001 local terms energy: -160.046887 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.233 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.843 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -559.578550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.578550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.253225 (E_RNA) where: Base-Base interactions energy: -410.177 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.000 local terms energy: -150.075842 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -544.989505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.989505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502111 (E_RNA) where: Base-Base interactions energy: -403.426 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.163 local terms energy: -141.912874 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -46.727 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: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -544.548592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.548592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.364379 (E_RNA) where: Base-Base interactions energy: -393.240 where: short stacking energy: -149.166 Base-Backbone interact. energy: -0.002 local terms energy: -152.122997 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -49.144 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -548.656279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.656279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919210 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.004 local terms energy: -151.349265 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -51.034 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: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -523.171399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.171399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.602527 (E_RNA) where: Base-Base interactions energy: -389.278 where: short stacking energy: -154.138 Base-Backbone interact. energy: -0.005 local terms energy: -134.320382 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -43.854 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: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -588.705052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.705052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.810070 (E_RNA) where: Base-Base interactions energy: -414.997 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.000 local terms energy: -173.812237 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -49.653 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -585.879005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.053508 (E_RNA) where: Base-Base interactions energy: -424.261 where: short stacking energy: -163.858 Base-Backbone interact. energy: -0.000 local terms energy: -161.792037 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -580.042007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.042007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.241441 (E_RNA) where: Base-Base interactions energy: -416.703 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.002 local terms energy: -163.536307 where: bonds (distance) C4'-P energy: -27.704 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.703 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -571.678991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.678991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.889509 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.000 local terms energy: -160.480786 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.975 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: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -576.191172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.191172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.353104 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.360 local terms energy: -158.882005 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -50.256 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -560.341732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.341732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.626136 (E_RNA) where: Base-Base interactions energy: -410.800 where: short stacking energy: -157.872 Base-Backbone interact. energy: -0.000 local terms energy: -149.825814 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -551.811896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.192163 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -153.274 Base-Backbone interact. energy: -0.002 local terms energy: -144.852949 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -48.312 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -548.910996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.910996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.176895 (E_RNA) where: Base-Base interactions energy: -405.327 where: short stacking energy: -159.064 Base-Backbone interact. energy: 0.842 local terms energy: -144.692032 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -49.358 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -548.254779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.254779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.699618 (E_RNA) where: Base-Base interactions energy: -410.043 where: short stacking energy: -153.103 Base-Backbone interact. energy: -0.212 local terms energy: -138.445062 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -525.031660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.031660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.770825 (E_RNA) where: Base-Base interactions energy: -383.112 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.018 local terms energy: -142.872194 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -581.812183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.812183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.481502 (E_RNA) where: Base-Base interactions energy: -418.084 where: short stacking energy: -161.529 Base-Backbone interact. energy: -0.002 local terms energy: -164.396207 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -49.138 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -589.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.797264 (E_RNA) where: Base-Base interactions energy: -431.033 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.001 local terms energy: -158.763354 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -577.112845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.112845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.172975 (E_RNA) where: Base-Base interactions energy: -421.379 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.046 local terms energy: -155.748150 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.036 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: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -566.663058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.952457 (E_RNA) where: Base-Base interactions energy: -420.277 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.002 local terms energy: -146.674237 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -578.632437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.632437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.796367 (E_RNA) where: Base-Base interactions energy: -411.031 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.001 local terms energy: -167.763731 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -541.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.280100 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.004 local terms energy: -140.331491 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -47.735 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: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -560.101502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.101502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.315741 (E_RNA) where: Base-Base interactions energy: -411.824 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.000 local terms energy: -148.491505 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -547.728221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.728221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.930410 (E_RNA) where: Base-Base interactions energy: -402.751 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.002 local terms energy: -145.176832 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -48.384 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -530.226001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.226001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.351741 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.125 local terms energy: -140.877556 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -523.539043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.539043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.680767 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -142.242 Base-Backbone interact. energy: -0.001 local terms energy: -133.646069 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -47.210 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: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -593.698766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.793460 (E_RNA) where: Base-Base interactions energy: -426.840 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.002 local terms energy: -167.030043 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -584.288477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.288477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.411892 (E_RNA) where: Base-Base interactions energy: -418.828 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.005 local terms energy: -165.578928 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -53.029 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -575.751669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.098506 (E_RNA) where: Base-Base interactions energy: -415.068 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.000 local terms energy: -161.030593 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -48.579 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -573.592654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693180 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -154.071 Base-Backbone interact. energy: -0.001 local terms energy: -166.077052 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -562.818069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.070031 (E_RNA) where: Base-Base interactions energy: -413.205 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.002 local terms energy: -149.862885 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -48.708 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: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -549.640022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.640022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861497 (E_RNA) where: Base-Base interactions energy: -398.949 where: short stacking energy: -154.597 Base-Backbone interact. energy: -0.034 local terms energy: -150.878765 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -46.888 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -554.252607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.252607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.481000 (E_RNA) where: Base-Base interactions energy: -411.226 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.001 local terms energy: -143.254018 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -48.200 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -547.628893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.628893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.994145 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.002 local terms energy: -158.183777 where: bonds (distance) C4'-P energy: -30.212 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -49.226 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: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -531.464668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.464668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.761455 (E_RNA) where: Base-Base interactions energy: -389.026 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.002 local terms energy: -142.734150 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -47.408 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: 10, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -525.504889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.504889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.937391 (E_RNA) where: Base-Base interactions energy: -384.766 where: short stacking energy: -151.733 Base-Backbone interact. energy: -0.161 local terms energy: -142.011058 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -593.687967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.687967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.956866 (E_RNA) where: Base-Base interactions energy: -433.734 where: short stacking energy: -165.028 Base-Backbone interact. energy: -0.001 local terms energy: -160.221737 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -51.823 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -586.415832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.415832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.751007 (E_RNA) where: Base-Base interactions energy: -423.538 where: short stacking energy: -166.521 Base-Backbone interact. energy: -0.002 local terms energy: -163.211046 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -580.934955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.934955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.072320 (E_RNA) where: Base-Base interactions energy: -417.053 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.001 local terms energy: -164.018969 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.724 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -565.476742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.476742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975407 (E_RNA) where: Base-Base interactions energy: -408.491 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.002 local terms energy: -157.482218 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.600 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: 424 Temperature: 1.100000 Total energy: -580.307377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.307377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.611354 (E_RNA) where: Base-Base interactions energy: -417.111 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.005 local terms energy: -163.495035 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.845 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: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -562.978384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.978384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.091670 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.002 local terms energy: -153.507314 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -50.887 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -545.506134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.506134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131977 (E_RNA) where: Base-Base interactions energy: -397.422 where: short stacking energy: -153.034 Base-Backbone interact. energy: -0.001 local terms energy: -148.709310 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -552.635537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.096149 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.007 local terms energy: -148.818632 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -50.138 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -531.518319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003219 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -144.468 Base-Backbone interact. energy: -0.001 local terms energy: -147.039107 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -523.081037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.334123 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.007 local terms energy: -144.600660 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -589.378909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.378909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.636606 (E_RNA) where: Base-Base interactions energy: -421.212 where: short stacking energy: -163.026 Base-Backbone interact. energy: -0.239 local terms energy: -168.185032 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -32.214 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -589.130167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.130167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.293184 (E_RNA) where: Base-Base interactions energy: -421.151 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.000 local terms energy: -168.141620 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -578.074514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.074514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566472 (E_RNA) where: Base-Base interactions energy: -415.820 where: short stacking energy: -158.954 Base-Backbone interact. energy: -0.001 local terms energy: -162.745338 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -562.448026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.448026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.620566 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.001 local terms energy: -156.332323 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -48.795 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: 425 Temperature: 1.100000 Total energy: -579.848451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.848451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.086229 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -163.621 Base-Backbone interact. energy: 0.288 local terms energy: -159.028907 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -49.725 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: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -550.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.180520 (E_RNA) where: Base-Base interactions energy: -403.283 where: short stacking energy: -153.762 Base-Backbone interact. energy: -0.041 local terms energy: -147.856137 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -45.586 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: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -539.611524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.611524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.283194 (E_RNA) where: Base-Base interactions energy: -405.818 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.001 local terms energy: -134.464366 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -535.649110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.649110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.226621 (E_RNA) where: Base-Base interactions energy: -391.501 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.015 local terms energy: -144.710683 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -50.486 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: 425 Temperature: 1.300000 Total energy: -553.910844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230128 (E_RNA) where: Base-Base interactions energy: -400.764 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.001 local terms energy: -153.465329 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -514.422532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.820298 (E_RNA) where: Base-Base interactions energy: -380.526 where: short stacking energy: -150.895 Base-Backbone interact. energy: -0.004 local terms energy: -134.290074 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -48.015 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -594.676745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.676745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.802531 (E_RNA) where: Base-Base interactions energy: -427.201 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.001 local terms energy: -167.600944 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -26.553 tors. eta vs tors. theta energy: -49.560 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: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -600.708329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.708329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.873460 (E_RNA) where: Base-Base interactions energy: -429.022 where: short stacking energy: -167.572 Base-Backbone interact. energy: -0.001 local terms energy: -171.850987 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -51.791 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: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -572.751218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.924142 (E_RNA) where: Base-Base interactions energy: -412.368 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.001 local terms energy: -160.555548 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -569.004657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.004657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.393199 (E_RNA) where: Base-Base interactions energy: -410.765 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.000 local terms energy: -158.627779 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -48.059 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: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -564.229158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.229158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669114 (E_RNA) where: Base-Base interactions energy: -409.078 where: short stacking energy: -162.327 Base-Backbone interact. energy: -0.001 local terms energy: -155.589919 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -51.017 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -550.782039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.782039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.032464 (E_RNA) where: Base-Base interactions energy: -409.498 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.020 local terms energy: -141.514607 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -544.902183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.902183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.262727 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.243 local terms energy: -141.574659 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -47.809 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: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -537.005818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.005818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.206946 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -142.515 Base-Backbone interact. energy: -0.002 local terms energy: -140.177583 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -529.970317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.635211 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -148.646 Base-Backbone interact. energy: -0.248 local terms energy: -139.223384 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -517.274111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.274111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744031 (E_RNA) where: Base-Base interactions energy: -384.169 where: short stacking energy: -140.035 Base-Backbone interact. energy: -0.046 local terms energy: -133.528547 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -599.000803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.000803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.606256 (E_RNA) where: Base-Base interactions energy: -433.297 where: short stacking energy: -168.391 Base-Backbone interact. energy: -0.000 local terms energy: -166.308629 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -588.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.352913 (E_RNA) where: Base-Base interactions energy: -422.398 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.001 local terms energy: -165.953413 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -28.915 tors. eta vs tors. theta energy: -50.697 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -581.581732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.581732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.892216 (E_RNA) where: Base-Base interactions energy: -425.956 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.043 local terms energy: -155.893634 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -51.260 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -565.414289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.414289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.984934 (E_RNA) where: Base-Base interactions energy: -412.906 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.021 local terms energy: -153.057895 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -48.616 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -578.982418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.143563 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -159.075 Base-Backbone interact. energy: -0.002 local terms energy: -164.425159 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -52.800 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -553.166477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.601850 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.001 local terms energy: -147.134404 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -546.894020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.894020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.342471 (E_RNA) where: Base-Base interactions energy: -403.346 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.107 local terms energy: -143.889350 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -541.795679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.795679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.065773 (E_RNA) where: Base-Base interactions energy: -412.612 where: short stacking energy: -155.063 Base-Backbone interact. energy: 0.784 local terms energy: -130.247692 where: bonds (distance) C4'-P energy: -8.359 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -535.574001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.574001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880537 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.041 local terms energy: -131.333546 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.233 tors. eta vs tors. theta energy: -46.256 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: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -527.335987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.335987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.011083 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -152.346 Base-Backbone interact. energy: -0.044 local terms energy: -125.614803 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -46.421 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: 1, replica: 9 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -596.109706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.109706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.498818 (E_RNA) where: Base-Base interactions energy: -428.074 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.137 local terms energy: -168.287490 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.390 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -584.601471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.601471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872171 (E_RNA) where: Base-Base interactions energy: -418.590 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.043 local terms energy: -166.238492 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -50.546 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: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -577.590437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.590437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.676688 (E_RNA) where: Base-Base interactions energy: -417.437 where: short stacking energy: -164.353 Base-Backbone interact. energy: -0.008 local terms energy: -160.231634 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -26.365 tors. eta vs tors. theta energy: -50.965 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -568.593154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.892984 (E_RNA) where: Base-Base interactions energy: -410.261 where: short stacking energy: -153.773 Base-Backbone interact. energy: -0.001 local terms energy: -158.630969 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -48.173 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -562.592289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.592289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.074202 (E_RNA) where: Base-Base interactions energy: -407.967 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.292 local terms energy: -154.815601 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -550.386192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.386192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.521074 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -157.018 Base-Backbone interact. energy: 0.611 local terms energy: -145.712973 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -48.385 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: 428 Temperature: 1.200000 Total energy: -543.205658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.887955 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -154.653 Base-Backbone interact. energy: 0.395 local terms energy: -138.433523 where: bonds (distance) C4'-P energy: -20.838 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.682 (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: 428 Temperature: 1.250000 Total energy: -537.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.916679 (E_RNA) where: Base-Base interactions energy: -398.208 where: short stacking energy: -147.037 Base-Backbone interact. energy: -0.004 local terms energy: -139.705095 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -48.071 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: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -517.462669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.462669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.676183 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -137.373 Base-Backbone interact. energy: -0.001 local terms energy: -134.220763 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -43.589 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: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -524.354690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.354690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.721224 (E_RNA) where: Base-Base interactions energy: -387.500 where: short stacking energy: -146.026 Base-Backbone interact. energy: -0.046 local terms energy: -141.175065 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -587.199050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.199050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.485345 (E_RNA) where: Base-Base interactions energy: -415.597 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.001 local terms energy: -171.916195 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -590.451228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.451228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.528591 (E_RNA) where: Base-Base interactions energy: -424.634 where: short stacking energy: -163.653 Base-Backbone interact. energy: -0.002 local terms energy: -165.893565 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.683 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -577.653515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759265 (E_RNA) where: Base-Base interactions energy: -420.653 where: short stacking energy: -161.872 Base-Backbone interact. energy: -0.000 local terms energy: -157.105902 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -573.366660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927266 (E_RNA) where: Base-Base interactions energy: -418.063 where: short stacking energy: -163.090 Base-Backbone interact. energy: 0.100 local terms energy: -155.964301 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -52.662 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: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -556.931484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.931484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.258372 (E_RNA) where: Base-Base interactions energy: -395.026 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.277 local terms energy: -161.954706 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -47.639 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: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -552.424739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.424739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.564813 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -150.550 Base-Backbone interact. energy: -0.001 local terms energy: -151.057258 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.135 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -549.580072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.580072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.735250 (E_RNA) where: Base-Base interactions energy: -402.625 where: short stacking energy: -152.858 Base-Backbone interact. energy: -0.053 local terms energy: -147.992227 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -538.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.520827 (E_RNA) where: Base-Base interactions energy: -390.930 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.007 local terms energy: -148.584014 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -50.359 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -532.215055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.227749 (E_RNA) where: Base-Base interactions energy: -388.289 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.587 local terms energy: -144.351077 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -510.266506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.266506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.186603 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -148.420 Base-Backbone interact. energy: -0.070 local terms energy: -141.277522 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -46.350 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: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -587.160534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.160534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.359383 (E_RNA) where: Base-Base interactions energy: -418.226 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.070 local terms energy: -169.063318 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -33.578 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -51.825 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: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -592.538668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.538668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.885278 (E_RNA) where: Base-Base interactions energy: -426.819 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -166.065851 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -51.977 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: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -578.597503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.597503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.797567 (E_RNA) where: Base-Base interactions energy: -418.994 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.156 local terms energy: -159.647112 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -50.982 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: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -574.992450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.992450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159001 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -160.324 Base-Backbone interact. energy: -0.001 local terms energy: -163.113459 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -48.266 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: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -560.902944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.955655 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.002 local terms energy: -153.884116 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -561.932557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.932557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.628616 (E_RNA) where: Base-Base interactions energy: -406.765 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.166 local terms energy: -155.697142 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -49.222 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: 7, replica: 2 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -544.761122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.761122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122733 (E_RNA) where: Base-Base interactions energy: -393.009 where: short stacking energy: -145.905 Base-Backbone interact. energy: -0.519 local terms energy: -151.595384 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -48.450 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -537.330814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.330814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.484638 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -151.559 Base-Backbone interact. energy: -0.055 local terms energy: -140.912632 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -49.231 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: 9, replica: 3 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -517.474156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.474156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.154360 (E_RNA) where: Base-Base interactions energy: -385.100 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.124 local terms energy: -132.930872 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -45.065 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -512.823954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329243 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -137.466 Base-Backbone interact. energy: 2.288 local terms energy: -133.730836 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -593.174659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416303 (E_RNA) where: Base-Base interactions energy: -424.276 where: short stacking energy: -162.638 Base-Backbone interact. energy: -0.011 local terms energy: -169.129337 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -52.562 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: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -582.208821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.322288 (E_RNA) where: Base-Base interactions energy: -425.169 where: short stacking energy: -164.313 Base-Backbone interact. energy: -0.578 local terms energy: -156.575243 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -51.553 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: 431 Temperature: 1.000000 Total energy: -577.562946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.562946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.684966 (E_RNA) where: Base-Base interactions energy: -419.719 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.003 local terms energy: -157.962348 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -45.994 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: 431 Temperature: 1.050000 Total energy: -562.583298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.583298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957860 (E_RNA) where: Base-Base interactions energy: -414.634 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.001 local terms energy: -148.322568 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -48.862 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -558.094545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.419748 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -157.322 Base-Backbone interact. energy: -0.002 local terms energy: -152.782812 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -34.020 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -554.621285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.737390 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.001 local terms energy: -150.833568 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -552.362829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.362829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.571286 (E_RNA) where: Base-Base interactions energy: -396.355 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.029 local terms energy: -156.187903 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -48.270 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: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -531.383547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.313225 (E_RNA) where: Base-Base interactions energy: -388.028 where: short stacking energy: -143.707 Base-Backbone interact. energy: -0.004 local terms energy: -144.281283 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -520.976843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.976843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.174675 (E_RNA) where: Base-Base interactions energy: -389.233 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.065 local terms energy: -133.060550 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -46.496 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -522.286767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.286767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.035377 (E_RNA) where: Base-Base interactions energy: -381.025 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.346 local terms energy: -143.355936 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -585.986229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.986229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.554708 (E_RNA) where: Base-Base interactions energy: -419.184 where: short stacking energy: -163.164 Base-Backbone interact. energy: -0.000 local terms energy: -167.369826 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -582.110880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.110880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.332110 (E_RNA) where: Base-Base interactions energy: -425.774 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.002 local terms energy: -156.556706 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -49.107 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -573.274413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.274413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.353474 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -158.000 Base-Backbone interact. energy: -0.001 local terms energy: -150.421471 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -48.038 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -572.376838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.376838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491241 (E_RNA) where: Base-Base interactions energy: -413.743 where: short stacking energy: -156.834 Base-Backbone interact. energy: -0.290 local terms energy: -158.457998 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -48.649 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: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -570.476474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.476474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.845678 (E_RNA) where: Base-Base interactions energy: -421.765 where: short stacking energy: -160.532 Base-Backbone interact. energy: -0.521 local terms energy: -148.559201 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -558.410311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554084 (E_RNA) where: Base-Base interactions energy: -406.241 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.006 local terms energy: -152.306277 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -49.272 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: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -536.993209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.173798 (E_RNA) where: Base-Base interactions energy: -388.641 where: short stacking energy: -144.296 Base-Backbone interact. energy: -0.001 local terms energy: -148.531977 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -46.830 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: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -531.150367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.150367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.471075 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -147.171 Base-Backbone interact. energy: 0.318 local terms energy: -137.290755 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -537.652245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.652245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585556 (E_RNA) where: Base-Base interactions energy: -387.419 where: short stacking energy: -149.098 Base-Backbone interact. energy: -0.415 local terms energy: -150.752339 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.888 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: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -513.625744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.625744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664913 (E_RNA) where: Base-Base interactions energy: -380.149 where: short stacking energy: -141.087 Base-Backbone interact. energy: -0.052 local terms energy: -135.463735 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -580.709927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.936223 (E_RNA) where: Base-Base interactions energy: -420.000 where: short stacking energy: -159.501 Base-Backbone interact. energy: -0.001 local terms energy: -160.935526 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -48.476 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -588.979820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.979820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.208959 (E_RNA) where: Base-Base interactions energy: -432.040 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.003 local terms energy: -157.166289 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -574.839929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.839929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.062529 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -161.354 Base-Backbone interact. energy: -0.033 local terms energy: -156.370827 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -51.715 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -571.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.621368 (E_RNA) where: Base-Base interactions energy: -424.479 where: short stacking energy: -158.138 Base-Backbone interact. energy: -0.004 local terms energy: -148.047751 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.760974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.302170 (E_RNA) where: Base-Base interactions energy: -402.397 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.904239 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -49.556 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: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -562.472837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.472837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.832757 (E_RNA) where: Base-Base interactions energy: -405.558 where: short stacking energy: -151.713 Base-Backbone interact. energy: -0.043 local terms energy: -157.231541 where: bonds (distance) C4'-P energy: -31.351 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -50.837 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: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -545.342985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.342985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.468775 (E_RNA) where: Base-Base interactions energy: -407.163 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.001 local terms energy: -138.877376 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -45.651 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -538.834249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.388236 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -147.621 Base-Backbone interact. energy: -0.000 local terms energy: -144.173760 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -529.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.101102 (E_RNA) where: Base-Base interactions energy: -386.724 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.050 local terms energy: -143.326834 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -45.198 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -517.530012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.530012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.646378 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.004 local terms energy: -124.275731 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -575.237097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.694403 (E_RNA) where: Base-Base interactions energy: -421.812 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.000 local terms energy: -153.881919 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -595.867395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.867395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075873 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -164.589 Base-Backbone interact. energy: -0.001 local terms energy: -167.783949 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -36.027 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -50.726 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -585.329501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.486533 (E_RNA) where: Base-Base interactions energy: -424.120 where: short stacking energy: -161.341 Base-Backbone interact. energy: -0.158 local terms energy: -161.316985 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -51.334 Dist. restrs. and SS energy: 0.157 (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: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -572.856975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.856975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029867 (E_RNA) where: Base-Base interactions energy: -421.505 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.001 local terms energy: -151.524273 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -50.976 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: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -563.793009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.793009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.213597 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.187 local terms energy: -160.330282 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -543.705126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317370 (E_RNA) where: Base-Base interactions energy: -400.460 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.005 local terms energy: -143.852256 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -540.690164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.004000 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.017 local terms energy: -143.601227 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -533.028467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.028467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.990184 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -152.164 Base-Backbone interact. energy: -0.001 local terms energy: -140.115777 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -528.005966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497581 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -142.438 Base-Backbone interact. energy: 0.755 local terms energy: -140.631738 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -532.048444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.048444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410112 (E_RNA) where: Base-Base interactions energy: -390.178 where: short stacking energy: -147.306 Base-Backbone interact. energy: -0.003 local terms energy: -142.228627 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -47.198 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -580.158779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.158779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.551249 (E_RNA) where: Base-Base interactions energy: -420.958 where: short stacking energy: -161.225 Base-Backbone interact. energy: -0.002 local terms energy: -159.591987 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -49.045 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -586.156983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.156983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.301544 (E_RNA) where: Base-Base interactions energy: -428.274 where: short stacking energy: -165.992 Base-Backbone interact. energy: -0.001 local terms energy: -158.025922 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.129 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -580.582582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.668360 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -160.044 Base-Backbone interact. energy: -0.002 local terms energy: -159.665704 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -51.888 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: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -574.508516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.508516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.702715 (E_RNA) where: Base-Base interactions energy: -412.677 where: short stacking energy: -160.768 Base-Backbone interact. energy: -0.000 local terms energy: -162.025619 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.332 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: 5, replica: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -563.013263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153886 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -160.395 Base-Backbone interact. energy: -0.004 local terms energy: -143.995090 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.102 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -557.110475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.110475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.497302 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.157 local terms energy: -158.999550 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -49.687 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: 1 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -542.383153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.383153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502647 (E_RNA) where: Base-Base interactions energy: -411.722 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.018 local terms energy: -130.762711 where: bonds (distance) C4'-P energy: -8.911 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.494 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: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -534.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.149348 (E_RNA) where: Base-Base interactions energy: -388.607 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.002 local terms energy: -146.540151 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -537.783851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.783851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.914037 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.002 local terms energy: -131.877561 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -512.269467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.269467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.668843 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -141.626 Base-Backbone interact. energy: -0.014 local terms energy: -129.072832 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -592.323169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.323169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.481018 (E_RNA) where: Base-Base interactions energy: -422.687 where: short stacking energy: -163.986 Base-Backbone interact. energy: -0.000 local terms energy: -169.793364 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -50.887 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -579.563227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.563227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.639147 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.001 local terms energy: -159.417158 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -47.221 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: 436 Temperature: 1.000000 Total energy: -581.130828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.130828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.306417 (E_RNA) where: Base-Base interactions energy: -414.892 where: short stacking energy: -154.306 Base-Backbone interact. energy: -0.630 local terms energy: -165.783829 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -50.180 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -572.332661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.332661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.483182 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -154.538 Base-Backbone interact. energy: -0.003 local terms energy: -160.216263 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -573.575101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.575101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271528 (E_RNA) where: Base-Base interactions energy: -415.321 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.004 local terms energy: -158.945691 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -49.962 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: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -551.915543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.915543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.512961 (E_RNA) where: Base-Base interactions energy: -389.958 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.042 local terms energy: -162.512770 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -48.747 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: 7, replica: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -546.500749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.500749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.910257 (E_RNA) where: Base-Base interactions energy: -401.174 where: short stacking energy: -147.893 Base-Backbone interact. energy: -0.001 local terms energy: -145.735594 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -537.086627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.086627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.335919 (E_RNA) where: Base-Base interactions energy: -390.116 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.009 local terms energy: -147.211210 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -516.648716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.648716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.339885 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.046 local terms energy: -123.795463 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -46.006 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -515.320688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.320688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.675897 (E_RNA) where: Base-Base interactions energy: -379.067 where: short stacking energy: -137.973 Base-Backbone interact. energy: -0.002 local terms energy: -137.607180 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -593.054076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.054076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.192139 (E_RNA) where: Base-Base interactions energy: -421.282 where: short stacking energy: -160.377 Base-Backbone interact. energy: -0.003 local terms energy: -171.907158 where: bonds (distance) C4'-P energy: -33.811 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -50.390 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -586.953425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.953425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309633 (E_RNA) where: Base-Base interactions energy: -426.777 where: short stacking energy: -157.930 Base-Backbone interact. energy: -0.008 local terms energy: -160.524233 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -583.490128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.490128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.824761 (E_RNA) where: Base-Base interactions energy: -418.773 where: short stacking energy: -162.107 Base-Backbone interact. energy: -0.000 local terms energy: -165.051542 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -52.313 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: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -571.102399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.299508 (E_RNA) where: Base-Base interactions energy: -410.630 where: short stacking energy: -152.764 Base-Backbone interact. energy: -0.000 local terms energy: -160.668773 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -569.661884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.708148 (E_RNA) where: Base-Base interactions energy: -408.506 where: short stacking energy: -156.712 Base-Backbone interact. energy: -0.002 local terms energy: -161.201000 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -31.696 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -556.077384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.333056 (E_RNA) where: Base-Base interactions energy: -404.092 where: short stacking energy: -156.474 Base-Backbone interact. energy: -0.011 local terms energy: -152.230488 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -549.374875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.374875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.736580 (E_RNA) where: Base-Base interactions energy: -410.852 where: short stacking energy: -157.637 Base-Backbone interact. energy: -0.017 local terms energy: -138.867491 where: bonds (distance) C4'-P energy: -11.109 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -50.873 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -551.875277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.324207 (E_RNA) where: Base-Base interactions energy: -399.623 where: short stacking energy: -151.236 Base-Backbone interact. energy: -0.018 local terms energy: -153.409317 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -542.355473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.355473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.965721 (E_RNA) where: Base-Base interactions energy: -399.563 where: short stacking energy: -149.813 Base-Backbone interact. energy: 0.063 local terms energy: -143.465841 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -532.648621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.648621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.937590 (E_RNA) where: Base-Base interactions energy: -393.568 where: short stacking energy: -153.436 Base-Backbone interact. energy: 0.051 local terms energy: -139.420685 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -50.307 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: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -589.471305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.471305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.716995 (E_RNA) where: Base-Base interactions energy: -419.610 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.001 local terms energy: -170.154432 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -587.254049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.254049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.536148 (E_RNA) where: Base-Base interactions energy: -416.610 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -170.924990 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.550 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -587.192520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.192520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.390435 (E_RNA) where: Base-Base interactions energy: -423.694 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.000 local terms energy: -163.696378 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -49.825 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: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -570.495212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.495212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.777767 (E_RNA) where: Base-Base interactions energy: -415.622 where: short stacking energy: -159.959 Base-Backbone interact. energy: -0.001 local terms energy: -155.154103 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -49.764 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: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -564.539005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.539005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.723881 (E_RNA) where: Base-Base interactions energy: -411.542 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.490 local terms energy: -152.691558 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -49.196 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -551.674507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.156573 (E_RNA) where: Base-Base interactions energy: -407.449 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.006 local terms energy: -144.701688 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -49.271 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: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -545.634839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.634839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.204030 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -148.356 Base-Backbone interact. energy: -0.001 local terms energy: -151.048755 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -48.841 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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -546.196158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.196158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.913294 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.004 local terms energy: -146.954406 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -537.015594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.015594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.158503 (E_RNA) where: Base-Base interactions energy: -391.379 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.020 local terms energy: -145.759392 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -47.507 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: 10, replica: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -511.868797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.868797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.096258 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.003 local terms energy: -126.018659 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -46.796 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: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -590.886607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.886607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.453582 (E_RNA) where: Base-Base interactions energy: -431.260 where: short stacking energy: -166.948 Base-Backbone interact. energy: -0.583 local terms energy: -159.610306 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -580.994836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475035 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.000 local terms energy: -167.148182 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.503 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -571.760704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.760704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.971413 (E_RNA) where: Base-Base interactions energy: -417.522 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.211 local terms energy: -154.237696 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -569.282134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788213 (E_RNA) where: Base-Base interactions energy: -416.984 where: short stacking energy: -158.305 Base-Backbone interact. energy: -0.002 local terms energy: -152.802862 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -51.506 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -563.310280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.310280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499225 (E_RNA) where: Base-Base interactions energy: -407.529 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.003 local terms energy: -155.967905 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -50.415 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -547.590797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.590797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.913927 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.004 local terms energy: -138.813218 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -547.215591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.215591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.676409 (E_RNA) where: Base-Base interactions energy: -406.082 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.002 local terms energy: -141.592378 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -31.934 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -49.550 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -538.585739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.795231 (E_RNA) where: Base-Base interactions energy: -395.029 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.002 local terms energy: -143.764503 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -49.393 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -512.945483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.554476 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -146.676 Base-Backbone interact. energy: -0.003 local terms energy: -131.576852 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -43.596 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: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -502.294383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.294383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.327993 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -141.393 Base-Backbone interact. energy: -0.020 local terms energy: -135.545642 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -593.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.499876 (E_RNA) where: Base-Base interactions energy: -427.573 where: short stacking energy: -162.658 Base-Backbone interact. energy: -0.082 local terms energy: -165.844582 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -29.205 tors. eta vs tors. theta energy: -50.715 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -576.052115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.052115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375032 (E_RNA) where: Base-Base interactions energy: -419.407 where: short stacking energy: -157.943 Base-Backbone interact. energy: -0.008 local terms energy: -156.960260 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -49.215 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -569.552421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699896 (E_RNA) where: Base-Base interactions energy: -418.977 where: short stacking energy: -154.826 Base-Backbone interact. energy: -0.007 local terms energy: -150.716725 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.452 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: 440 Temperature: 1.050000 Total energy: -577.435878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.435878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004661 (E_RNA) where: Base-Base interactions energy: -416.482 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.002 local terms energy: -161.521300 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -565.231617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.231617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533027 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -157.003 Base-Backbone interact. energy: -0.010 local terms energy: -152.986875 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -50.555 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: 440 Temperature: 1.150000 Total energy: -560.562027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.562027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.086161 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.001 local terms energy: -156.307482 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -549.700910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.700910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.791938 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.004 local terms energy: -144.556632 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -535.469895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.469895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.741476 (E_RNA) where: Base-Base interactions energy: -397.198 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.002 local terms energy: -138.541734 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -47.097 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -517.884661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.884661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691790 (E_RNA) where: Base-Base interactions energy: -380.292 where: short stacking energy: -140.403 Base-Backbone interact. energy: -0.036 local terms energy: -138.364096 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -45.604 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -519.212245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.212245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384368 (E_RNA) where: Base-Base interactions energy: -393.546 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.003 local terms energy: -126.709809 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -602.417744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.417744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.674413 (E_RNA) where: Base-Base interactions energy: -432.578 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.001 local terms energy: -170.094937 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -51.044 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -585.517142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.517142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838039 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -163.016 Base-Backbone interact. energy: -0.005 local terms energy: -164.388740 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -48.575 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: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -566.713125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.713125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.189501 (E_RNA) where: Base-Base interactions energy: -418.608 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.002 local terms energy: -148.579280 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -564.796319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.796319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.910555 (E_RNA) where: Base-Base interactions energy: -413.260 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.001 local terms energy: -151.650030 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -48.919 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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -564.705773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.705773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069687 (E_RNA) where: Base-Base interactions energy: -411.371 where: short stacking energy: -157.072 Base-Backbone interact. energy: 0.172 local terms energy: -153.870980 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -552.184889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.184889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.461925 (E_RNA) where: Base-Base interactions energy: -408.063 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.000 local terms energy: -144.498129 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -550.527374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.643003 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.241 local terms energy: -156.208976 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -534.168012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.168012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959580 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.009 local terms energy: -154.326467 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.792 (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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -510.965410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.965410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.516760 (E_RNA) where: Base-Base interactions energy: -376.846 where: short stacking energy: -137.042 Base-Backbone interact. energy: -0.052 local terms energy: -137.619198 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 3.551 (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: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -514.302405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.302405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.266125 (E_RNA) where: Base-Base interactions energy: -379.264 where: short stacking energy: -145.507 Base-Backbone interact. energy: -0.013 local terms energy: -136.672870 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -588.432950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.432950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.628051 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.001 local terms energy: -165.530505 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -583.903465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.903465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.952376 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.003 local terms energy: -153.331891 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -564.042803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.042803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.438042 (E_RNA) where: Base-Base interactions energy: -402.592 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.013 local terms energy: -161.833551 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -566.603632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.603632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811796 (E_RNA) where: Base-Base interactions energy: -416.700 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.014 local terms energy: -150.097401 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -537.814434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.814434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.218247 (E_RNA) where: Base-Base interactions energy: -393.296 where: short stacking energy: -146.692 Base-Backbone interact. energy: -0.003 local terms energy: -144.918695 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -47.599 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -559.672082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.672082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285567 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -162.865 Base-Backbone interact. energy: -0.004 local terms energy: -149.517895 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -550.131610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.695533 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.001 local terms energy: -149.339144 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -528.513874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.513874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.043745 (E_RNA) where: Base-Base interactions energy: -399.143 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.043 local terms energy: -129.857597 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -46.283 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: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -528.054543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.054543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.355056 (E_RNA) where: Base-Base interactions energy: -396.353 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.004 local terms energy: -131.997819 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -47.547 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: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -523.718813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.718813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.904524 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -143.098 Base-Backbone interact. energy: -0.004 local terms energy: -136.999258 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -47.689 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: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -590.872868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.872868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.507087 (E_RNA) where: Base-Base interactions energy: -430.089 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.002 local terms energy: -161.416961 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -583.821497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.821497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.117711 (E_RNA) where: Base-Base interactions energy: -427.654 where: short stacking energy: -166.879 Base-Backbone interact. energy: -0.001 local terms energy: -156.462556 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.562 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: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -559.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.353575 (E_RNA) where: Base-Base interactions energy: -412.534 where: short stacking energy: -157.368 Base-Backbone interact. energy: -0.139 local terms energy: -147.681345 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -563.572627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.572627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.746247 (E_RNA) where: Base-Base interactions energy: -408.381 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.001 local terms energy: -155.364639 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -555.903912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.308316 (E_RNA) where: Base-Base interactions energy: -405.365 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.054 local terms energy: -150.890012 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -47.263 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: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -570.754312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.754312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.131567 (E_RNA) where: Base-Base interactions energy: -416.416 where: short stacking energy: -159.972 Base-Backbone interact. energy: -0.000 local terms energy: -154.715076 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -50.472 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -555.930875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.930875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.432828 (E_RNA) where: Base-Base interactions energy: -405.248 where: short stacking energy: -155.070 Base-Backbone interact. energy: -0.010 local terms energy: -151.174965 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -538.661628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.092247 (E_RNA) where: Base-Base interactions energy: -394.621 where: short stacking energy: -142.955 Base-Backbone interact. energy: -0.001 local terms energy: -144.470414 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -48.593 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: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -509.303921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.303921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735963 (E_RNA) where: Base-Base interactions energy: -369.205 where: short stacking energy: -136.667 Base-Backbone interact. energy: -0.395 local terms energy: -140.796219 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -523.358056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.358056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.158650 (E_RNA) where: Base-Base interactions energy: -384.090 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.003 local terms energy: -140.065460 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -590.653758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.653758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.935706 (E_RNA) where: Base-Base interactions energy: -425.172 where: short stacking energy: -159.285 Base-Backbone interact. energy: -0.001 local terms energy: -165.762969 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -32.294 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -589.821723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.821723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.178535 (E_RNA) where: Base-Base interactions energy: -430.220 where: short stacking energy: -165.090 Base-Backbone interact. energy: -0.001 local terms energy: -161.603439 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -570.130154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.130154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.719553 (E_RNA) where: Base-Base interactions energy: -416.251 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.002 local terms energy: -154.466395 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -565.336545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695281 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -152.944 Base-Backbone interact. energy: -0.000 local terms energy: -153.168211 where: bonds (distance) C4'-P energy: -29.037 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -564.777182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.984953 (E_RNA) where: Base-Base interactions energy: -413.123 where: short stacking energy: -164.245 Base-Backbone interact. energy: -0.000 local terms energy: -151.861805 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.607 tors. eta vs tors. theta energy: -48.169 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: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -562.716693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.716693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.239706 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.001 local terms energy: -157.224369 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -538.048362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.048362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.512131 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -151.075 Base-Backbone interact. energy: -0.002 local terms energy: -134.142688 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -555.587151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.587151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968162 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -152.703 Base-Backbone interact. energy: -0.001 local terms energy: -152.783802 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -49.865 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -525.442706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.945881 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.020 local terms energy: -141.791173 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -521.006614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.006614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.633205 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -147.680 Base-Backbone interact. energy: -0.022 local terms energy: -136.760855 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -597.802523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.802523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.962191 (E_RNA) where: Base-Base interactions energy: -424.849 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.116 local terms energy: -172.997136 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -51.474 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -587.190678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.190678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239144 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -163.256 Base-Backbone interact. energy: 0.074 local terms energy: -162.147298 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.013 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: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -568.210022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.655345 (E_RNA) where: Base-Base interactions energy: -418.928 where: short stacking energy: -163.030 Base-Backbone interact. energy: -0.002 local terms energy: -149.725127 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -567.255639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.255639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525943 (E_RNA) where: Base-Base interactions energy: -410.398 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.017 local terms energy: -157.111767 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -49.718 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -565.594475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.912866 (E_RNA) where: Base-Base interactions energy: -407.801 where: short stacking energy: -154.216 Base-Backbone interact. energy: -0.013 local terms energy: -158.098669 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -541.679058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.679058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.123860 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -149.566 Base-Backbone interact. energy: 0.475 local terms energy: -141.661666 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -47.936 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -558.279864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.279864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.404444 (E_RNA) where: Base-Base interactions energy: -414.744 where: short stacking energy: -157.077 Base-Backbone interact. energy: -0.001 local terms energy: -143.659587 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -48.122 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: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -540.679163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.679163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.199038 (E_RNA) where: Base-Base interactions energy: -383.647 where: short stacking energy: -146.323 Base-Backbone interact. energy: -0.002 local terms energy: -157.550132 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -518.870669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.870669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.445295 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -137.652 Base-Backbone interact. energy: -0.004 local terms energy: -144.081961 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -514.253141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110110 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.002 local terms energy: -141.124327 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -586.820480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.820480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.106558 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -165.288 Base-Backbone interact. energy: -0.001 local terms energy: -162.525265 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -585.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189433 (E_RNA) where: Base-Base interactions energy: -428.329 where: short stacking energy: -164.060 Base-Backbone interact. energy: -0.002 local terms energy: -157.034797 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -569.605830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.605830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.651792 (E_RNA) where: Base-Base interactions energy: -408.013 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.005 local terms energy: -161.633784 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -560.596871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.596871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.757599 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -156.607 Base-Backbone interact. energy: -0.001 local terms energy: -154.907154 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -49.703 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: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -560.292358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.292358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393811 (E_RNA) where: Base-Base interactions energy: -408.408 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.002 local terms energy: -151.984039 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -555.220282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.220282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.543177 (E_RNA) where: Base-Base interactions energy: -409.924 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.011 local terms energy: -145.608105 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -537.749661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.749661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.001487 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.059 local terms energy: -133.297752 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -50.836 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: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -547.619071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.619071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.966584 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -151.820 Base-Backbone interact. energy: -0.002 local terms energy: -149.237779 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -505.750683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.750683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.288414 (E_RNA) where: Base-Base interactions energy: -379.875 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.185 local terms energy: -126.228977 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -499.107236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993728 (E_RNA) where: Base-Base interactions energy: -373.003 where: short stacking energy: -138.253 Base-Backbone interact. energy: -0.001 local terms energy: -126.989577 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -43.313 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -587.712321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.712321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.984206 (E_RNA) where: Base-Base interactions energy: -425.818 where: short stacking energy: -166.113 Base-Backbone interact. energy: -0.001 local terms energy: -167.742451 where: bonds (distance) C4'-P energy: -33.554 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -583.268727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.268727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718626 (E_RNA) where: Base-Base interactions energy: -414.673 where: short stacking energy: -160.305 Base-Backbone interact. energy: -0.290 local terms energy: -168.754912 where: bonds (distance) C4'-P energy: -30.505 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -51.744 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: 3, replica: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -567.650845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.650845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895620 (E_RNA) where: Base-Base interactions energy: -417.076 where: short stacking energy: -162.214 Base-Backbone interact. energy: -0.001 local terms energy: -150.818147 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -50.116 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: 447 Temperature: 1.050000 Total energy: -567.680215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979416 (E_RNA) where: Base-Base interactions energy: -413.220 where: short stacking energy: -163.968 Base-Backbone interact. energy: -0.001 local terms energy: -154.758769 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -28.586 tors. eta vs tors. theta energy: -47.107 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -559.979273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.979273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.393652 (E_RNA) where: Base-Base interactions energy: -404.676 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.000 local terms energy: -155.717655 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -547.151615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.151615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.375219 (E_RNA) where: Base-Base interactions energy: -401.438 where: short stacking energy: -149.125 Base-Backbone interact. energy: -0.003 local terms energy: -145.934241 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -554.726242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.726242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.097640 (E_RNA) where: Base-Base interactions energy: -400.033 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.001 local terms energy: -155.064461 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -51.293 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -534.530617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.530617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.135745 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -155.580 Base-Backbone interact. energy: 0.273 local terms energy: -133.401088 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -542.188775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.188775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410824 (E_RNA) where: Base-Base interactions energy: -397.991 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.001 local terms energy: -144.418728 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -528.637296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.637296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179664 (E_RNA) where: Base-Base interactions energy: -382.878 where: short stacking energy: -141.505 Base-Backbone interact. energy: -0.169 local terms energy: -146.132794 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -28.932 tors. eta vs tors. theta energy: -47.700 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -591.615964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.615964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.763128 (E_RNA) where: Base-Base interactions energy: -419.506 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.281 local terms energy: -171.975467 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -33.724 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -51.210 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -579.334295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.334295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.702465 (E_RNA) where: Base-Base interactions energy: -422.158 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.000 local terms energy: -158.541091 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -566.096856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.096856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.142160 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.004 local terms energy: -154.991340 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.249 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: 4, replica: 3 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -576.046021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.046021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.224619 (E_RNA) where: Base-Base interactions energy: -423.501 where: short stacking energy: -162.743 Base-Backbone interact. energy: -0.006 local terms energy: -152.717131 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -51.128 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: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -569.099819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.099819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.399514 (E_RNA) where: Base-Base interactions energy: -415.315 where: short stacking energy: -161.292 Base-Backbone interact. energy: -0.031 local terms energy: -154.053364 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -34.618 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -51.049 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: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -552.465116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.702338 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -151.062 Base-Backbone interact. energy: -0.575 local terms energy: -150.971868 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -25.389 tors. eta vs tors. theta energy: -47.293 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -556.227527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.227527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.461657 (E_RNA) where: Base-Base interactions energy: -408.426 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.001 local terms energy: -148.034748 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -532.640498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.640498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542490 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -150.729 Base-Backbone interact. energy: -0.129 local terms energy: -146.797105 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -533.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520585 (E_RNA) where: Base-Base interactions energy: -385.381 where: short stacking energy: -149.545 Base-Backbone interact. energy: -0.001 local terms energy: -148.138803 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -30.182 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -51.206 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: 10, replica: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -524.745997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.715410 (E_RNA) where: Base-Base interactions energy: -386.344 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.004 local terms energy: -139.367341 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -45.785 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -587.992068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.992068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.248777 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.001 local terms energy: -159.716338 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.056 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: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -574.421362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.421362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.639981 (E_RNA) where: Base-Base interactions energy: -417.896 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.241 local terms energy: -156.502967 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -50.395 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.201954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.201954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.712038 (E_RNA) where: Base-Base interactions energy: -417.042 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.002 local terms energy: -159.814989 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -51.384 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -572.383296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.383296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.696604 (E_RNA) where: Base-Base interactions energy: -415.170 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.001 local terms energy: -157.525773 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.844 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -553.970137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.970137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.224681 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.775085 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -555.816242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.816242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.936864 (E_RNA) where: Base-Base interactions energy: -407.984 where: short stacking energy: -153.583 Base-Backbone interact. energy: 2.000 local terms energy: -149.952721 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.379 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: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -540.298420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.298420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.520176 (E_RNA) where: Base-Base interactions energy: -388.568 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.024 local terms energy: -151.927836 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.145 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: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -544.626908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.710115 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -154.279 Base-Backbone interact. energy: 1.826 local terms energy: -143.931182 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -46.880 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: 9, replica: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -517.921894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.921894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.148875 (E_RNA) where: Base-Base interactions energy: -377.252 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.005 local terms energy: -141.108067 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -527.377637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.377637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.943561 (E_RNA) where: Base-Base interactions energy: -392.259 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.011 local terms energy: -135.673908 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -46.043 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -589.286753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.375566 (E_RNA) where: Base-Base interactions energy: -428.918 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.007 local terms energy: -160.450043 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -50.834 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -563.954791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.954791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242143 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -156.429 Base-Backbone interact. energy: -0.001 local terms energy: -152.914174 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -578.336445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.336445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.849714 (E_RNA) where: Base-Base interactions energy: -419.302 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.003 local terms energy: -159.545033 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -51.155 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -571.064272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.064272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.217532 (E_RNA) where: Base-Base interactions energy: -419.949 where: short stacking energy: -159.812 Base-Backbone interact. energy: -0.005 local terms energy: -151.264495 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -52.943 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -565.867432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.057808 (E_RNA) where: Base-Base interactions energy: -410.435 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.001 local terms energy: -155.622399 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -49.960 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: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -552.922578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.343838 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -144.943 Base-Backbone interact. energy: -0.002 local terms energy: -156.412378 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -549.273478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.273478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.004733 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -151.891 Base-Backbone interact. energy: -0.001 local terms energy: -152.219472 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -48.915 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -534.261639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.261639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.310227 (E_RNA) where: Base-Base interactions energy: -393.949 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.003 local terms energy: -140.358181 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -48.579 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -545.522890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.522890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.785603 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -150.873 Base-Backbone interact. energy: -0.001 local terms energy: -141.044570 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -524.740792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.591848 (E_RNA) where: Base-Base interactions energy: -391.070 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.012 local terms energy: -134.509992 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.127 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: 1, replica: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -589.344606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.344606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.427337 (E_RNA) where: Base-Base interactions energy: -424.975 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -164.451227 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -53.106 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: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -587.345391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.345391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.525157 (E_RNA) where: Base-Base interactions energy: -417.142 where: short stacking energy: -162.704 Base-Backbone interact. energy: -0.001 local terms energy: -170.382651 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -562.832048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.832048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939914 (E_RNA) where: Base-Base interactions energy: -412.484 where: short stacking energy: -156.272 Base-Backbone interact. energy: -0.003 local terms energy: -150.453114 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -49.312 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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -575.440106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.440106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.082475 (E_RNA) where: Base-Base interactions energy: -401.411 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.002 local terms energy: -175.333069 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -555.682057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.682057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.853319 (E_RNA) where: Base-Base interactions energy: -398.703 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.002 local terms energy: -157.148550 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -28.466 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -547.164373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.164373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734078 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.005 local terms energy: -144.047757 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -555.552548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.646558 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -150.438 Base-Backbone interact. energy: -0.003 local terms energy: -157.535138 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -49.553 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: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -535.988199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.988199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.311973 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.008 local terms energy: -136.459510 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -533.471364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.471364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.405180 (E_RNA) where: Base-Base interactions energy: -381.184 where: short stacking energy: -142.772 Base-Backbone interact. energy: -0.017 local terms energy: -154.301924 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -532.089718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.089718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.622184 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.341 local terms energy: -140.032647 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -45.249 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: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -580.289725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.289725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.409644 (E_RNA) where: Base-Base interactions energy: -419.212 where: short stacking energy: -158.690 Base-Backbone interact. energy: -0.002 local terms energy: -161.195842 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.762 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -579.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.784270 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -167.404 Base-Backbone interact. energy: -0.000 local terms energy: -157.164633 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -577.445549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.445549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628403 (E_RNA) where: Base-Base interactions energy: -411.446 where: short stacking energy: -154.368 Base-Backbone interact. energy: -0.003 local terms energy: -166.179748 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -49.611 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -561.541092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.541092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.031612 (E_RNA) where: Base-Base interactions energy: -414.261 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.001 local terms energy: -147.770018 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -561.684170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.684170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.839390 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.004 local terms energy: -149.911136 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.040 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: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -545.154976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.154976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.509029 (E_RNA) where: Base-Base interactions energy: -399.785 where: short stacking energy: -150.739 Base-Backbone interact. energy: -0.013 local terms energy: -145.711188 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -48.805 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -539.975349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.975349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.314515 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.009 local terms energy: -142.775786 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -49.209 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: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -554.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682901 (E_RNA) where: Base-Base interactions energy: -394.057 where: short stacking energy: -152.060 Base-Backbone interact. energy: -0.003 local terms energy: -161.265552 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -537.993901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.993901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.731823 (E_RNA) where: Base-Base interactions energy: -396.356 where: short stacking energy: -145.974 Base-Backbone interact. energy: -0.000 local terms energy: -142.375244 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -533.729799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.729799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.331148 (E_RNA) where: Base-Base interactions energy: -395.765 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.004 local terms energy: -138.562302 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -591.489458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.489458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.788134 (E_RNA) where: Base-Base interactions energy: -428.342 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.001 local terms energy: -163.445345 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -52.193 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: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -584.413707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.413707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.582421 (E_RNA) where: Base-Base interactions energy: -424.513 where: short stacking energy: -161.469 Base-Backbone interact. energy: -0.002 local terms energy: -160.067981 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -574.949283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.949283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011643 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.001 local terms energy: -158.796528 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -569.883943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.883943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.200871 (E_RNA) where: Base-Base interactions energy: -424.703 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.001 local terms energy: -145.496466 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: -48.094 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -564.743773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.743773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.979103 (E_RNA) where: Base-Base interactions energy: -407.688 where: short stacking energy: -158.888 Base-Backbone interact. energy: -0.001 local terms energy: -157.290348 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -46.784 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: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -544.331784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.331784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.861476 (E_RNA) where: Base-Base interactions energy: -404.962 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.452 local terms energy: -139.447825 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -535.086247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.086247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.337615 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.023 local terms energy: -133.942585 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -551.016981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433150 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -160.028 Base-Backbone interact. energy: -0.001 local terms energy: -141.849612 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -48.717 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: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -540.637386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.637386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.172402 (E_RNA) where: Base-Base interactions energy: -393.222 where: short stacking energy: -149.531 Base-Backbone interact. energy: -0.003 local terms energy: -147.947022 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -51.380 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: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -531.776381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.776381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.114271 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -151.262 Base-Backbone interact. energy: -0.159 local terms energy: -142.619750 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -589.923180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.342118 (E_RNA) where: Base-Base interactions energy: -429.794 where: short stacking energy: -166.908 Base-Backbone interact. energy: 0.371 local terms energy: -160.919514 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -583.206717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.206717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.432969 (E_RNA) where: Base-Base interactions energy: -422.409 where: short stacking energy: -164.363 Base-Backbone interact. energy: -0.158 local terms energy: -160.866008 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -51.377 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: 1 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -573.042498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.042498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.244178 (E_RNA) where: Base-Base interactions energy: -419.962 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.211 local terms energy: -153.070972 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.281 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -571.873389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.017883 (E_RNA) where: Base-Base interactions energy: -407.693 where: short stacking energy: -153.844 Base-Backbone interact. energy: -0.001 local terms energy: -164.324182 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -48.230 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -555.789982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.789982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.150386 (E_RNA) where: Base-Base interactions energy: -400.303 where: short stacking energy: -150.639 Base-Backbone interact. energy: -0.020 local terms energy: -155.827158 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -52.281 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: 454 Temperature: 1.150000 Total energy: -565.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397441 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -155.242 Base-Backbone interact. energy: -0.279 local terms energy: -156.355714 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -547.584715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.584715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929167 (E_RNA) where: Base-Base interactions energy: -395.602 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.002 local terms energy: -152.325535 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -526.369031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.369031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.773682 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -152.929 Base-Backbone interact. energy: -0.007 local terms energy: -134.198551 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -545.836274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.836274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.489895 (E_RNA) where: Base-Base interactions energy: -396.872 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.005 local terms energy: -152.613089 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 3.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -515.177091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.177091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811756 (E_RNA) where: Base-Base interactions energy: -374.465 where: short stacking energy: -141.106 Base-Backbone interact. energy: -0.165 local terms energy: -141.181838 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.104 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: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -590.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.703497 (E_RNA) where: Base-Base interactions energy: -430.759 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.003 local terms energy: -159.941287 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -51.059 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -583.676643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.676643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.971815 (E_RNA) where: Base-Base interactions energy: -432.468 where: short stacking energy: -170.590 Base-Backbone interact. energy: -0.030 local terms energy: -151.473858 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -47.593 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: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -580.250125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.250125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391524 (E_RNA) where: Base-Base interactions energy: -423.370 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.001 local terms energy: -157.020559 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -47.323 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: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -568.173372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.336160 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.002 local terms energy: -156.461363 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -47.189 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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -577.008250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.008250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.199616 (E_RNA) where: Base-Base interactions energy: -416.370 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.004 local terms energy: -160.826376 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -555.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.454707 (E_RNA) where: Base-Base interactions energy: -409.894 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.000 local terms energy: -145.560539 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -49.394 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: 7, replica: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -549.952935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.952935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019176 (E_RNA) where: Base-Base interactions energy: -407.090 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.029 local terms energy: -142.899988 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -51.220 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -536.808509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.808509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252978 (E_RNA) where: Base-Base interactions energy: -380.873 where: short stacking energy: -145.736 Base-Backbone interact. energy: -0.005 local terms energy: -156.375169 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -529.600072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.600072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106941 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -142.510 Base-Backbone interact. energy: -0.002 local terms energy: -145.846258 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -49.387 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: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -516.527593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.527593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.730637 (E_RNA) where: Base-Base interactions energy: -392.025 where: short stacking energy: -147.990 Base-Backbone interact. energy: -0.051 local terms energy: -124.655054 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -47.042 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: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -600.449921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.537881 (E_RNA) where: Base-Base interactions energy: -433.271 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.003 local terms energy: -167.263413 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -32.328 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.237 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: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -595.803931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.803931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.854789 (E_RNA) where: Base-Base interactions energy: -428.763 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.000 local terms energy: -167.091562 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -34.990 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -48.650 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: 456 Temperature: 1.000000 Total energy: -565.998759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.132149 (E_RNA) where: Base-Base interactions energy: -417.717 where: short stacking energy: -157.761 Base-Backbone interact. energy: -0.060 local terms energy: -148.354760 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -49.025 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: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -570.690239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.690239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808326 (E_RNA) where: Base-Base interactions energy: -419.153 where: short stacking energy: -161.767 Base-Backbone interact. energy: -0.046 local terms energy: -151.609490 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -48.649 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -563.678567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.678567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092504 (E_RNA) where: Base-Base interactions energy: -402.137 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.004 local terms energy: -161.951134 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -48.000 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: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -561.822829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.890817 (E_RNA) where: Base-Base interactions energy: -404.695 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.002 local terms energy: -157.941052 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -541.378120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.378120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.638097 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.023 local terms energy: -131.576419 where: bonds (distance) C4'-P energy: -12.298 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -49.955 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: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -542.121679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.121679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470083 (E_RNA) where: Base-Base interactions energy: -388.226 where: short stacking energy: -145.672 Base-Backbone interact. energy: -0.504 local terms energy: -153.740094 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -46.659 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: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -524.491765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.491765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168695 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.007 local terms energy: -142.212134 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -535.071722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.071722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157457 (E_RNA) where: Base-Base interactions energy: -397.301 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.001 local terms energy: -140.043130 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.188 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -599.271177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.271177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.385032 (E_RNA) where: Base-Base interactions energy: -423.962 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.001 local terms energy: -175.421513 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.032108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.032108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.298403 (E_RNA) where: Base-Base interactions energy: -415.124 where: short stacking energy: -155.019 Base-Backbone interact. energy: -0.000 local terms energy: -174.173876 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -50.988 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: 8 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -575.735691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.735691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.004782 (E_RNA) where: Base-Base interactions energy: -413.986 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.124 local terms energy: -161.895065 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -570.384531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.384531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.554788 (E_RNA) where: Base-Base interactions energy: -413.770 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.000 local terms energy: -156.784357 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -52.496 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -562.745904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.890070 (E_RNA) where: Base-Base interactions energy: -406.092 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.123 local terms energy: -156.675466 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -52.200 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: 457 Temperature: 1.150000 Total energy: -557.535962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757334 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -151.217 Base-Backbone interact. energy: -0.000 local terms energy: -156.191590 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.592 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -548.619053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.619053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.922212 (E_RNA) where: Base-Base interactions energy: -399.726 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.003 local terms energy: -149.192800 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -48.443 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: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -549.427644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.427644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.637256 (E_RNA) where: Base-Base interactions energy: -396.578 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.000 local terms energy: -153.059098 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -510.621702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.621702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.127246 (E_RNA) where: Base-Base interactions energy: -380.432 where: short stacking energy: -145.013 Base-Backbone interact. energy: -0.069 local terms energy: -130.626427 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -44.370 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: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -522.795200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.409629 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -143.595 Base-Backbone interact. energy: -0.139 local terms energy: -143.557560 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -594.348507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.348507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.433629 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -165.411 Base-Backbone interact. energy: -0.001 local terms energy: -167.720431 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -580.513125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.513125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.745580 (E_RNA) where: Base-Base interactions energy: -419.564 where: short stacking energy: -161.803 Base-Backbone interact. energy: -0.006 local terms energy: -161.175091 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -35.729 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -582.138434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.138434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.295028 (E_RNA) where: Base-Base interactions energy: -412.696 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.003 local terms energy: -169.596914 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -574.536161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.536161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.751232 (E_RNA) where: Base-Base interactions energy: -413.841 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.001 local terms energy: -160.909752 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -51.147 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -562.260185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.260185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.364257 (E_RNA) where: Base-Base interactions energy: -411.487 where: short stacking energy: -158.283 Base-Backbone interact. energy: -0.420 local terms energy: -150.457332 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.744 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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -557.462607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.462607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.057379 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -152.365 Base-Backbone interact. energy: -0.005 local terms energy: -152.358727 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.445 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -568.427619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.427619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.902337 (E_RNA) where: Base-Base interactions energy: -411.018 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.249 local terms energy: -157.634953 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -50.381 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: 7 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -539.645273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274767 (E_RNA) where: Base-Base interactions energy: -399.797 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.290 local terms energy: -140.187512 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -48.536 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: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -526.413596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.949516 (E_RNA) where: Base-Base interactions energy: -378.828 where: short stacking energy: -143.800 Base-Backbone interact. energy: -0.619 local terms energy: -147.861482 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -47.117 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -480.749477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.749477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546027 (E_RNA) where: Base-Base interactions energy: -368.356 where: short stacking energy: -134.287 Base-Backbone interact. energy: 0.314 local terms energy: -113.504188 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -43.110 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: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -591.146766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.146766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.223547 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -162.688 Base-Backbone interact. energy: -0.004 local terms energy: -161.230552 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -52.215 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -584.303745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.303745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.569501 (E_RNA) where: Base-Base interactions energy: -414.554 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.000 local terms energy: -170.015220 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -51.206 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: 459 Temperature: 1.000000 Total energy: -566.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.662989 (E_RNA) where: Base-Base interactions energy: -416.735 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.028 local terms energy: -149.899696 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -571.839769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.839769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.946007 (E_RNA) where: Base-Base interactions energy: -412.879 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.001 local terms energy: -159.065706 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.397 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -563.075730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.075730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.404826 (E_RNA) where: Base-Base interactions energy: -408.909 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.070 local terms energy: -154.425871 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.642 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -549.894366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.894366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.017254 (E_RNA) where: Base-Base interactions energy: -401.090 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.151 local terms energy: -148.776436 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -48.425 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: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -551.173562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.826546 (E_RNA) where: Base-Base interactions energy: -407.189 where: short stacking energy: -157.960 Base-Backbone interact. energy: -0.004 local terms energy: -144.632931 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -46.839 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: 7 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -539.863933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.863933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.840642 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.002 local terms energy: -154.508195 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -525.806322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.806322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.891629 (E_RNA) where: Base-Base interactions energy: -382.913 where: short stacking energy: -146.590 Base-Backbone interact. energy: -0.005 local terms energy: -144.487841 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -492.550098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.550098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.638839 (E_RNA) where: Base-Base interactions energy: -359.254 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.003 local terms energy: -137.381954 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -593.868180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.868180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.219698 (E_RNA) where: Base-Base interactions energy: -425.254 where: short stacking energy: -162.558 Base-Backbone interact. energy: 0.529 local terms energy: -169.733283 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -587.337354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.337354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.408515 (E_RNA) where: Base-Base interactions energy: -414.230 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.008 local terms energy: -173.171092 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -26.369 tors. eta vs tors. theta energy: -50.922 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -579.892326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.892326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.432994 (E_RNA) where: Base-Base interactions energy: -418.873 where: short stacking energy: -159.068 Base-Backbone interact. energy: -0.291 local terms energy: -161.269387 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -567.342421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.779592 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -163.022 Base-Backbone interact. energy: 2.027 local terms energy: -157.803028 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -50.760 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: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -558.351526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.351526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639773 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -153.749543 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -50.592 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: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -552.613131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.613131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089417 (E_RNA) where: Base-Base interactions energy: -403.582 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.002 local terms energy: -149.505645 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -547.882812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.882812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063622 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.004 local terms energy: -148.266742 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -517.691345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.691345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.238220 (E_RNA) where: Base-Base interactions energy: -387.016 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.007 local terms energy: -131.215764 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -48.960 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: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -524.395973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799909 (E_RNA) where: Base-Base interactions energy: -393.911 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.001 local terms energy: -132.961673 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -521.437236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.437236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.648746 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.602 local terms energy: -133.727179 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -45.853 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: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -593.453966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.453966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.593921 (E_RNA) where: Base-Base interactions energy: -425.264 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.001 local terms energy: -168.511586 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.140 (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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -585.852422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.852422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.024988 (E_RNA) where: Base-Base interactions energy: -429.851 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.000 local terms energy: -156.173174 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -51.704 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: 461 Temperature: 1.000000 Total energy: -576.180230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.180230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.301852 (E_RNA) where: Base-Base interactions energy: -415.331 where: short stacking energy: -154.394 Base-Backbone interact. energy: -0.010 local terms energy: -160.960034 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.928 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -573.940018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.940018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.313623 (E_RNA) where: Base-Base interactions energy: -413.079 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.059 local terms energy: -161.176095 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -51.102 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -560.655878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.655878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.859158 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -152.591 Base-Backbone interact. energy: -0.000 local terms energy: -157.702024 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -47.969 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -549.141146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.141146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.400065 (E_RNA) where: Base-Base interactions energy: -401.942 where: short stacking energy: -155.699 Base-Backbone interact. energy: -0.007 local terms energy: -147.451211 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -49.202 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: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -553.400545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.400545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463876 (E_RNA) where: Base-Base interactions energy: -399.916 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.002 local terms energy: -153.545856 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -526.878549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.878549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.510671 (E_RNA) where: Base-Base interactions energy: -386.233 where: short stacking energy: -149.778 Base-Backbone interact. energy: -0.010 local terms energy: -142.087392 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -537.712771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.712771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.951314 (E_RNA) where: Base-Base interactions energy: -409.311 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.001 local terms energy: -128.639291 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -44.717 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: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -527.322927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.895878 (E_RNA) where: Base-Base interactions energy: -385.469 where: short stacking energy: -146.581 Base-Backbone interact. energy: -0.084 local terms energy: -142.342617 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -50.099 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: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -590.399187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.399187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.764815 (E_RNA) where: Base-Base interactions energy: -425.255 where: short stacking energy: -161.172 Base-Backbone interact. energy: -0.004 local terms energy: -165.538268 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -586.165293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.165293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.629016 (E_RNA) where: Base-Base interactions energy: -415.224 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.001 local terms energy: -171.404228 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.266 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -581.276624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.276624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.814898 (E_RNA) where: Base-Base interactions energy: -421.560 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.430 local terms energy: -159.825153 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -576.692928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.692928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.765139 (E_RNA) where: Base-Base interactions energy: -419.157 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.001 local terms energy: -157.607746 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -51.005 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -554.057321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.495075 (E_RNA) where: Base-Base interactions energy: -410.854 where: short stacking energy: -154.953 Base-Backbone interact. energy: -0.003 local terms energy: -143.638429 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -558.484271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.484271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.667236 (E_RNA) where: Base-Base interactions energy: -399.089 where: short stacking energy: -146.325 Base-Backbone interact. energy: -0.218 local terms energy: -159.360581 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -36.203 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -49.205 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: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -545.770048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.770048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227641 (E_RNA) where: Base-Base interactions energy: -402.860 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.004 local terms energy: -143.363740 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -48.121 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: 8, replica: 6 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -539.077639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.077639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.552082 (E_RNA) where: Base-Base interactions energy: -394.691 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.014 local terms energy: -145.867108 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -525.650706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.650706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.425988 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.055 local terms energy: -132.429199 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -46.718 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -531.606427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.606427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.997817 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -156.687 Base-Backbone interact. energy: -0.002 local terms energy: -130.302733 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -12.444 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -45.006 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: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -596.203522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.203522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.427299 (E_RNA) where: Base-Base interactions energy: -425.858 where: short stacking energy: -161.866 Base-Backbone interact. energy: -0.000 local terms energy: -173.353352 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -583.478497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.478497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.749089 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.282 local terms energy: -159.124822 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -27.431 tors. eta vs tors. theta energy: -51.484 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -580.433643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.710621 (E_RNA) where: Base-Base interactions energy: -420.786 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.000 local terms energy: -159.924470 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -52.111 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -573.219467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.219467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.760294 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.001 local terms energy: -160.308969 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -52.649 Dist. restrs. and SS energy: 0.541 (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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -560.758299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.758299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961687 (E_RNA) where: Base-Base interactions energy: -419.485 where: short stacking energy: -160.458 Base-Backbone interact. energy: -0.280 local terms energy: -141.196238 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -553.904662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.904662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.233975 (E_RNA) where: Base-Base interactions energy: -409.967 where: short stacking energy: -156.315 Base-Backbone interact. energy: 0.820 local terms energy: -145.086410 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -49.955 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: 3 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -551.567961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.567961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.240240 (E_RNA) where: Base-Base interactions energy: -403.629 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.001 local terms energy: -148.609601 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -535.329326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.329326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.631870 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.001 local terms energy: -143.510421 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.442 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -533.944043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.944043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.221121 (E_RNA) where: Base-Base interactions energy: -399.805 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.007 local terms energy: -136.310467 where: bonds (distance) C4'-P energy: -12.475 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -520.616677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.616677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.255807 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.004 local terms energy: -135.410850 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -592.488466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.488466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.700249 (E_RNA) where: Base-Base interactions energy: -428.579 where: short stacking energy: -170.630 Base-Backbone interact. energy: -0.001 local terms energy: -164.520099 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -25.195 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -574.865037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.865037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.276225 (E_RNA) where: Base-Base interactions energy: -415.196 where: short stacking energy: -158.783 Base-Backbone interact. energy: -0.006 local terms energy: -160.074301 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -48.519 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -575.192818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.192818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394122 (E_RNA) where: Base-Base interactions energy: -414.310 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.002 local terms energy: -161.193222 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -48.924 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -567.794504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.794504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.118457 (E_RNA) where: Base-Base interactions energy: -417.925 where: short stacking energy: -161.051 Base-Backbone interact. energy: -0.000 local terms energy: -150.193428 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -48.537 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -555.102824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.102824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.390717 (E_RNA) where: Base-Base interactions energy: -408.963 where: short stacking energy: -152.745 Base-Backbone interact. energy: -0.007 local terms energy: -146.420375 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -560.890558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.890558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.550268 (E_RNA) where: Base-Base interactions energy: -406.234 where: short stacking energy: -158.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.316062 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.896 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -545.087392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.087392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542584 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -157.340 Base-Backbone interact. energy: -0.680 local terms energy: -143.951237 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -48.385 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -535.979267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.053397 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -149.806 Base-Backbone interact. energy: -0.010 local terms energy: -144.365044 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.254 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -541.389909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.389909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.516169 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -149.724 Base-Backbone interact. energy: -0.003 local terms energy: -139.340213 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -50.093 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: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -528.413738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.413738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780565 (E_RNA) where: Base-Base interactions energy: -387.425 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.024 local terms energy: -141.330858 where: bonds (distance) C4'-P energy: -12.754 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -46.539 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: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -587.718052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.856286 (E_RNA) where: Base-Base interactions energy: -420.242 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.003 local terms energy: -167.611599 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -50.098 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: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -574.015421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.015421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.295895 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -158.725 Base-Backbone interact. energy: -0.002 local terms energy: -157.405466 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -47.318 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: 5 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -569.854529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.854529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163401 (E_RNA) where: Base-Base interactions energy: -415.803 where: short stacking energy: -161.817 Base-Backbone interact. energy: -0.122 local terms energy: -154.237742 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -558.354023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.354023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.430350 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -151.168 Base-Backbone interact. energy: -0.001 local terms energy: -155.401795 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.387 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: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -568.746569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.746569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.048572 (E_RNA) where: Base-Base interactions energy: -420.322 where: short stacking energy: -163.120 Base-Backbone interact. energy: -0.000 local terms energy: -148.725783 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -559.876002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.876002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.385300 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -159.391 Base-Backbone interact. energy: -0.004 local terms energy: -153.228102 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -550.555002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.978430 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.001 local terms energy: -145.638765 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -46.335 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -543.540520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.540520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.991834 (E_RNA) where: Base-Base interactions energy: -399.909 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.019 local terms energy: -144.064464 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -543.612963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.612963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.790701 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.002 local terms energy: -147.130520 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -49.833 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: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -521.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.850390 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -143.209 Base-Backbone interact. energy: -0.004 local terms energy: -138.455938 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -46.669 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -592.246645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.246645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.497329 (E_RNA) where: Base-Base interactions energy: -426.350 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.002 local terms energy: -166.145248 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.613 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: 466 Temperature: 0.950000 Total energy: -581.439487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.439487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.853273 (E_RNA) where: Base-Base interactions energy: -432.652 where: short stacking energy: -163.278 Base-Backbone interact. energy: -0.003 local terms energy: -149.198692 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -576.941336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.941336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.058831 (E_RNA) where: Base-Base interactions energy: -419.972 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.002 local terms energy: -157.084293 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -582.888947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.888947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.134321 (E_RNA) where: Base-Base interactions energy: -425.874 where: short stacking energy: -163.145 Base-Backbone interact. energy: -0.001 local terms energy: -157.258621 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -51.892 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -578.013356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.013356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.313189 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -147.013 Base-Backbone interact. energy: -0.001 local terms energy: -169.065312 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -51.180 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: 466 Temperature: 1.150000 Total energy: -560.121479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.121479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.333108 (E_RNA) where: Base-Base interactions energy: -405.635 where: short stacking energy: -148.652 Base-Backbone interact. energy: -0.600 local terms energy: -154.097814 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.420 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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -541.667840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.768783 (E_RNA) where: Base-Base interactions energy: -388.476 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.005 local terms energy: -153.287688 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.581 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: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -534.576518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.576518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.919551 (E_RNA) where: Base-Base interactions energy: -391.353 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.002 local terms energy: -143.564941 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.680 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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -535.376905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.376905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.668648 (E_RNA) where: Base-Base interactions energy: -389.684 where: short stacking energy: -144.918 Base-Backbone interact. energy: -0.000 local terms energy: -145.984165 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -522.420866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.420866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.169341 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -147.291 Base-Backbone interact. energy: -0.004 local terms energy: -135.195720 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -46.627 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: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -591.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.638415 (E_RNA) where: Base-Base interactions energy: -424.648 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.001 local terms energy: -167.318972 where: bonds (distance) C4'-P energy: -29.483 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -31.219 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -581.472919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.793484 (E_RNA) where: Base-Base interactions energy: -415.884 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.167 local terms energy: -165.742570 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -49.907 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: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -579.177037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.177037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.512565 (E_RNA) where: Base-Base interactions energy: -420.064 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.002 local terms energy: -159.988777 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -568.778820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294287 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -162.116 Base-Backbone interact. energy: -0.041 local terms energy: -156.704613 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.909 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -557.859220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.859220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.324063 (E_RNA) where: Base-Base interactions energy: -401.363 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.024 local terms energy: -156.937339 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -551.692915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.692915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.857262 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -144.419 Base-Backbone interact. energy: 0.010 local terms energy: -149.538118 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -559.127750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633712 (E_RNA) where: Base-Base interactions energy: -403.826 where: short stacking energy: -155.677 Base-Backbone interact. energy: -0.001 local terms energy: -155.806717 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -47.919 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: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -531.308227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.308227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.941144 (E_RNA) where: Base-Base interactions energy: -387.637 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.006 local terms energy: -144.297920 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -568.637854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781930 (E_RNA) where: Base-Base interactions energy: -420.716 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.003 local terms energy: -148.062373 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.639 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -515.116967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.116967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.370603 (E_RNA) where: Base-Base interactions energy: -381.009 where: short stacking energy: -138.918 Base-Backbone interact. energy: -0.008 local terms energy: -134.353670 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -48.378 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -596.357486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.357486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.419807 (E_RNA) where: Base-Base interactions energy: -431.759 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.002 local terms energy: -164.659598 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -595.772135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.772135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.988985 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -163.174 Base-Backbone interact. energy: -0.001 local terms energy: -166.244960 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -51.351 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -580.939635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.939635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.078402 (E_RNA) where: Base-Base interactions energy: -424.092 where: short stacking energy: -160.816 Base-Backbone interact. energy: -0.002 local terms energy: -156.984346 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -48.931 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: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -557.605352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.605352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.995639 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.017 local terms energy: -157.035984 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -559.723149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.723149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854683 (E_RNA) where: Base-Base interactions energy: -402.489 where: short stacking energy: -159.406 Base-Backbone interact. energy: -0.002 local terms energy: -157.363904 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -48.369 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -558.040692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.040692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.293040 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -151.881 Base-Backbone interact. energy: -0.007 local terms energy: -156.535674 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -50.577 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: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -543.478949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.478949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.738788 (E_RNA) where: Base-Base interactions energy: -393.926 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.007 local terms energy: -149.806466 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.869 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -533.040999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.040999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550408 (E_RNA) where: Base-Base interactions energy: -386.071 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.006 local terms energy: -147.473186 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -527.136229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.136229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.517664 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.003 local terms energy: -138.066210 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -520.588912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929530 (E_RNA) where: Base-Base interactions energy: -396.549 where: short stacking energy: -148.809 Base-Backbone interact. energy: -0.021 local terms energy: -125.223177 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -600.269545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.269545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.446129 (E_RNA) where: Base-Base interactions energy: -432.322 where: short stacking energy: -167.317 Base-Backbone interact. energy: 0.321 local terms energy: -168.445947 where: bonds (distance) C4'-P energy: -31.437 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -33.377 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -585.858580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.951407 (E_RNA) where: Base-Base interactions energy: -426.129 where: short stacking energy: -158.823 Base-Backbone interact. energy: -0.001 local terms energy: -159.822240 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -571.559195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.559195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.950560 (E_RNA) where: Base-Base interactions energy: -421.041 where: short stacking energy: -163.019 Base-Backbone interact. energy: -0.002 local terms energy: -150.908005 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -563.711483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.711483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.992939 (E_RNA) where: Base-Base interactions energy: -413.854 where: short stacking energy: -159.476 Base-Backbone interact. energy: -0.001 local terms energy: -150.138267 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -49.696 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -559.233326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.233326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386247 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.023 local terms energy: -156.023984 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.832 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -557.640073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.640073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028385 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.006 local terms energy: -151.014649 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -51.992 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: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -552.105435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.105435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.537750 (E_RNA) where: Base-Base interactions energy: -409.960 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.002 local terms energy: -142.575419 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -49.833 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -536.388246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.388246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.150356 (E_RNA) where: Base-Base interactions energy: -393.341 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.010 local terms energy: -143.799903 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -528.399206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.399206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.587810 (E_RNA) where: Base-Base interactions energy: -384.844 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.014 local terms energy: -143.730445 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -49.347 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: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -521.266733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.266733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625142 (E_RNA) where: Base-Base interactions energy: -391.325 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.008 local terms energy: -131.976992 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -599.684326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.684326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.900002 (E_RNA) where: Base-Base interactions energy: -432.185 where: short stacking energy: -166.746 Base-Backbone interact. energy: -0.001 local terms energy: -167.714181 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -35.145 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -590.989154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.989154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.740495 (E_RNA) where: Base-Base interactions energy: -419.400 where: short stacking energy: -159.355 Base-Backbone interact. energy: -0.001 local terms energy: -172.338910 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -32.602 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -53.410 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -576.009758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.076565 (E_RNA) where: Base-Base interactions energy: -414.416 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.048 local terms energy: -161.612278 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -569.774543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.774543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061092 (E_RNA) where: Base-Base interactions energy: -412.335 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.001 local terms energy: -157.724829 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -572.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294147 (E_RNA) where: Base-Base interactions energy: -411.323 where: short stacking energy: -155.560 Base-Backbone interact. energy: -0.004 local terms energy: -161.966400 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -51.573 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -551.174190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.686351 (E_RNA) where: Base-Base interactions energy: -398.952 where: short stacking energy: -152.516 Base-Backbone interact. energy: -0.123 local terms energy: -152.610958 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -47.539 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: 3 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -541.302709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.302709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.468515 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.005 local terms energy: -144.000867 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.889 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: 470 Temperature: 1.250000 Total energy: -540.650773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.273812 (E_RNA) where: Base-Base interactions energy: -390.098 where: short stacking energy: -148.403 Base-Backbone interact. energy: -0.008 local terms energy: -151.167461 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -531.528479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.528479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445660 (E_RNA) where: Base-Base interactions energy: -383.016 where: short stacking energy: -146.619 Base-Backbone interact. energy: -0.008 local terms energy: -149.420893 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -49.548 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -518.380169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.380169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.183824 (E_RNA) where: Base-Base interactions energy: -382.317 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.250 local terms energy: -136.616089 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -44.905 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: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -592.051257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.051257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.348724 (E_RNA) where: Base-Base interactions energy: -430.273 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.001 local terms energy: -162.075313 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -27.582 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -603.108073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.108073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.296508 (E_RNA) where: Base-Base interactions energy: -426.065 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.041 local terms energy: -177.190944 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -53.467 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -580.525309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.672874 (E_RNA) where: Base-Base interactions energy: -422.045 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.626385 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -572.776442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.028796 (E_RNA) where: Base-Base interactions energy: -410.648 where: short stacking energy: -150.636 Base-Backbone interact. energy: -0.002 local terms energy: -162.378494 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -28.652 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -570.220076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.220076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.521326 (E_RNA) where: Base-Base interactions energy: -410.829 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.001 local terms energy: -159.691232 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -544.501554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.501554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.800967 (E_RNA) where: Base-Base interactions energy: -397.046 where: short stacking energy: -142.644 Base-Backbone interact. energy: -0.007 local terms energy: -147.747307 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -46.150 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -553.872449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.872449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.213438 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.001 local terms energy: -150.773102 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.480 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: 471 Temperature: 1.250000 Total energy: -547.235275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.822283 (E_RNA) where: Base-Base interactions energy: -400.678 where: short stacking energy: -148.607 Base-Backbone interact. energy: -0.005 local terms energy: -147.320893 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -549.968128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.968128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.528257 (E_RNA) where: Base-Base interactions energy: -396.837 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.001 local terms energy: -154.020821 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -500.597789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.597789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.142418 (E_RNA) where: Base-Base interactions energy: -377.370 where: short stacking energy: -135.134 Base-Backbone interact. energy: -0.006 local terms energy: -123.766196 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -592.037236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.037236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.146845 (E_RNA) where: Base-Base interactions energy: -429.581 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.000 local terms energy: -162.564979 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -588.951731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.290368 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -160.335 Base-Backbone interact. energy: -0.001 local terms energy: -171.598670 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -52.392 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -581.084220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.267279 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -158.455 Base-Backbone interact. energy: -0.000 local terms energy: -165.870683 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -35.509 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -51.723 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: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -577.106406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.106406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.290634 (E_RNA) where: Base-Base interactions energy: -422.327 where: short stacking energy: -163.943 Base-Backbone interact. energy: -0.002 local terms energy: -154.961573 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.990 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -560.653227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.653227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.007908 (E_RNA) where: Base-Base interactions energy: -405.634 where: short stacking energy: -156.425 Base-Backbone interact. energy: -0.002 local terms energy: -155.372425 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -543.966218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.966218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.183475 (E_RNA) where: Base-Base interactions energy: -400.000 where: short stacking energy: -150.091 Base-Backbone interact. energy: -0.025 local terms energy: -144.282816 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -551.533762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.533762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.965344 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.086 local terms energy: -149.470729 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.036 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -47.720 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: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -547.829445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.829445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.271981 (E_RNA) where: Base-Base interactions energy: -398.834 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.042 local terms energy: -149.395631 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -50.961 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: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -534.616363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.616363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.046229 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -155.900 Base-Backbone interact. energy: -0.002 local terms energy: -136.437295 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -48.553 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -518.355285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.355285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.170713 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -140.072 Base-Backbone interact. energy: -0.006 local terms energy: -141.757245 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -586.054607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.054607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.227258 (E_RNA) where: Base-Base interactions energy: -424.997 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.003 local terms energy: -161.227188 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -50.390 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: 473 Temperature: 0.950000 Total energy: -585.443027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.443027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.739498 (E_RNA) where: Base-Base interactions energy: -412.624 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.001 local terms energy: -173.114283 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -32.076 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -48.273 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: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -588.968881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.968881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.182487 (E_RNA) where: Base-Base interactions energy: -422.630 where: short stacking energy: -161.092 Base-Backbone interact. energy: -0.002 local terms energy: -166.550536 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.408 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -574.984972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.984972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215621 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.000 local terms energy: -165.415313 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -570.066975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.066975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.173024 (E_RNA) where: Base-Base interactions energy: -412.376 where: short stacking energy: -160.276 Base-Backbone interact. energy: -0.001 local terms energy: -157.795400 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -48.634 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: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -568.615137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.615137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.834115 (E_RNA) where: Base-Base interactions energy: -408.549 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.003 local terms energy: -160.282236 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -541.101512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.614891 (E_RNA) where: Base-Base interactions energy: -405.415 where: short stacking energy: -153.886 Base-Backbone interact. energy: -0.269 local terms energy: -136.151751 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -44.710 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -542.329532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.329532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.948825 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.003 local terms energy: -138.376363 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -49.974 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: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -529.264501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.264501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.372691 (E_RNA) where: Base-Base interactions energy: -396.767 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.001 local terms energy: -132.604782 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -528.149410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.149410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317129 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -151.139 Base-Backbone interact. energy: -0.002 local terms energy: -133.700694 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -47.251 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: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -586.752537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.752537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885314 (E_RNA) where: Base-Base interactions energy: -421.262 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.000 local terms energy: -165.623268 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -576.031089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.031089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.272690 (E_RNA) where: Base-Base interactions energy: -420.287 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.003 local terms energy: -155.982182 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.115 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -580.824891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.824891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.144490 (E_RNA) where: Base-Base interactions energy: -421.373 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.042 local terms energy: -159.729252 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -49.598 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: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -570.997964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.997964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.271457 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -160.182 Base-Backbone interact. energy: 0.175 local terms energy: -155.878086 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -50.986 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: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -561.754916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.754916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.084548 (E_RNA) where: Base-Base interactions energy: -409.951 where: short stacking energy: -161.517 Base-Backbone interact. energy: -0.239 local terms energy: -151.894383 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -552.081498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.081498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.229505 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -157.273 Base-Backbone interact. energy: -0.591 local terms energy: -141.585527 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -540.737655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303310 (E_RNA) where: Base-Base interactions energy: -393.635 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.006 local terms energy: -147.662731 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -538.501959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.501959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.856936 (E_RNA) where: Base-Base interactions energy: -388.261 where: short stacking energy: -143.472 Base-Backbone interact. energy: -0.001 local terms energy: -151.308683 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -544.051861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.051861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.401831 (E_RNA) where: Base-Base interactions energy: -405.913 where: short stacking energy: -151.444 Base-Backbone interact. energy: -0.579 local terms energy: -137.909333 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -528.166100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.166100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.423098 (E_RNA) where: Base-Base interactions energy: -388.362 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.002 local terms energy: -140.059011 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -47.939 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -584.082562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.082562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.254574 (E_RNA) where: Base-Base interactions energy: -421.828 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.018 local terms energy: -162.408644 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -49.780 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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -584.229170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.229170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.504044 (E_RNA) where: Base-Base interactions energy: -427.550 where: short stacking energy: -168.306 Base-Backbone interact. energy: -0.001 local terms energy: -156.952465 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.288 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -573.881947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.991505 (E_RNA) where: Base-Base interactions energy: -419.742 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.296 local terms energy: -153.953187 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -50.286 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: 4, replica: 10 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -578.993101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.993101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146967 (E_RNA) where: Base-Base interactions energy: -418.745 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.013 local terms energy: -160.389332 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -563.762834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.762834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.127257 (E_RNA) where: Base-Base interactions energy: -408.625 where: short stacking energy: -157.105 Base-Backbone interact. energy: 1.882 local terms energy: -157.383686 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.838 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -547.666415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.666415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.732020 (E_RNA) where: Base-Base interactions energy: -399.910 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.001 local terms energy: -147.821330 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.684 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: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -539.777226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.777226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.252081 (E_RNA) where: Base-Base interactions energy: -395.364 where: short stacking energy: -148.580 Base-Backbone interact. energy: -0.073 local terms energy: -144.815178 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -47.538 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: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -542.737078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.737078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.996167 (E_RNA) where: Base-Base interactions energy: -394.184 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.000 local terms energy: -148.811355 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -533.305973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.305973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.618745 (E_RNA) where: Base-Base interactions energy: -404.461 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.124 local terms energy: -130.080955 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -526.252116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.252116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.469554 (E_RNA) where: Base-Base interactions energy: -390.752 where: short stacking energy: -149.198 Base-Backbone interact. energy: -0.005 local terms energy: -135.712576 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -44.985 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: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -594.935622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.935622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.993224 (E_RNA) where: Base-Base interactions energy: -425.794 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.000 local terms energy: -169.199019 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -50.255 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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -595.588967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.588967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.648899 (E_RNA) where: Base-Base interactions energy: -432.826 where: short stacking energy: -167.267 Base-Backbone interact. energy: -0.000 local terms energy: -162.822117 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -577.537927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.537927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.844793 (E_RNA) where: Base-Base interactions energy: -422.790 where: short stacking energy: -160.179 Base-Backbone interact. energy: -0.001 local terms energy: -155.590394 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -572.333497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.333497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.045298 (E_RNA) where: Base-Base interactions energy: -414.940 where: short stacking energy: -159.804 Base-Backbone interact. energy: -0.007 local terms energy: -158.098711 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -567.204366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.204366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.360569 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.000 local terms energy: -153.895970 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -560.310841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.310841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724596 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -160.911 Base-Backbone interact. energy: -0.002 local terms energy: -145.735801 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -545.926157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.926157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.329412 (E_RNA) where: Base-Base interactions energy: -398.502 where: short stacking energy: -151.176 Base-Backbone interact. energy: -0.003 local terms energy: -147.824392 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -45.332 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: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -550.504954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.504954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.741912 (E_RNA) where: Base-Base interactions energy: -392.981 where: short stacking energy: -151.101 Base-Backbone interact. energy: -0.001 local terms energy: -157.760284 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.174 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -537.873476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.075324 (E_RNA) where: Base-Base interactions energy: -389.969 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.008 local terms energy: -148.436589 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -530.868396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.868396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.366412 (E_RNA) where: Base-Base interactions energy: -395.814 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.010 local terms energy: -135.841255 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -585.343176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.343176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773655 (E_RNA) where: Base-Base interactions energy: -428.135 where: short stacking energy: -168.257 Base-Backbone interact. energy: -0.001 local terms energy: -157.715695 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.430 (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: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -590.968793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.968793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.141041 (E_RNA) where: Base-Base interactions energy: -421.122 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.000 local terms energy: -170.018745 where: bonds (distance) C4'-P energy: -31.199 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.397 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -582.866759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.866759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.130416 (E_RNA) where: Base-Base interactions energy: -428.804 where: short stacking energy: -168.261 Base-Backbone interact. energy: -0.001 local terms energy: -154.325292 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -49.847 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: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -575.974715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395430 (E_RNA) where: Base-Base interactions energy: -422.131 where: short stacking energy: -157.555 Base-Backbone interact. energy: -0.002 local terms energy: -154.262117 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -19.932 tors. eta vs tors. theta energy: -49.565 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -573.351528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.351528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814868 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.005 local terms energy: -164.252205 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -538.983742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056883 (E_RNA) where: Base-Base interactions energy: -400.853 where: short stacking energy: -148.177 Base-Backbone interact. energy: -0.015 local terms energy: -138.188246 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -43.925 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: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -552.609405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.609405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.973924 (E_RNA) where: Base-Base interactions energy: -406.835 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.002 local terms energy: -146.136714 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -526.122590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.122590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.873950 (E_RNA) where: Base-Base interactions energy: -395.377 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.002 local terms energy: -131.494307 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -47.201 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -518.918489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.918489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.549585 (E_RNA) where: Base-Base interactions energy: -383.252 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.001 local terms energy: -136.296115 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -44.098 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: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -544.584996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.329112 (E_RNA) where: Base-Base interactions energy: -398.426 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.290 local terms energy: -146.632887 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.744 (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: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -595.364012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.495789 (E_RNA) where: Base-Base interactions energy: -432.737 where: short stacking energy: -166.742 Base-Backbone interact. energy: -0.001 local terms energy: -162.757106 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -27.417 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -584.085354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.085354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409653 (E_RNA) where: Base-Base interactions energy: -420.482 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.001 local terms energy: -164.064108 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -52.682 Dist. restrs. and SS energy: 0.324 (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: 4 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -582.242342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.242342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496570 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.003 local terms energy: -164.256963 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -50.900 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: 4, replica: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -570.985740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.985740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.283280 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.238 local terms energy: -153.652567 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -50.603 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -575.974388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.974388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.105568 (E_RNA) where: Base-Base interactions energy: -417.320 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.000 local terms energy: -158.785755 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.923 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -532.279901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.279901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.680281 (E_RNA) where: Base-Base interactions energy: -391.638 where: short stacking energy: -143.270 Base-Backbone interact. energy: 0.395 local terms energy: -141.436976 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -528.060444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.060444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.451666 (E_RNA) where: Base-Base interactions energy: -383.520 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.074 local terms energy: -144.857660 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -554.035872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.035872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.504177 (E_RNA) where: Base-Base interactions energy: -406.482 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.242 local terms energy: -147.780236 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -48.759 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -546.529457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.529457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.621168 (E_RNA) where: Base-Base interactions energy: -397.293 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.001 local terms energy: -149.327367 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -51.664 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -515.413202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.413202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.105635 (E_RNA) where: Base-Base interactions energy: -379.575 where: short stacking energy: -142.050 Base-Backbone interact. energy: -0.007 local terms energy: -136.572836 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -596.866833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.866833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.000337 (E_RNA) where: Base-Base interactions energy: -424.081 where: short stacking energy: -164.927 Base-Backbone interact. energy: -0.001 local terms energy: -172.918578 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -580.044048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.044048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.311841 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -158.113 Base-Backbone interact. energy: -0.004 local terms energy: -161.422512 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -572.385538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.385538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.622502 (E_RNA) where: Base-Base interactions energy: -413.805 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.044 local terms energy: -158.773232 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -46.526 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: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -569.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.563893 (E_RNA) where: Base-Base interactions energy: -415.690 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.002 local terms energy: -153.982674 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 0.149 (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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -553.291794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.291794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.650314 (E_RNA) where: Base-Base interactions energy: -406.440 where: short stacking energy: -150.953 Base-Backbone interact. energy: 0.302 local terms energy: -147.512613 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -47.351 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: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -558.886935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.886935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.115383 (E_RNA) where: Base-Base interactions energy: -413.178 where: short stacking energy: -159.605 Base-Backbone interact. energy: -0.124 local terms energy: -145.813734 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -46.501 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: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -533.117556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.679056 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -148.632 Base-Backbone interact. energy: -0.009 local terms energy: -157.564799 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -48.732 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: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -545.832539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.984605 (E_RNA) where: Base-Base interactions energy: -397.953 where: short stacking energy: -149.272 Base-Backbone interact. energy: -0.001 local terms energy: -148.297118 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -544.730973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.730973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.216796 (E_RNA) where: Base-Base interactions energy: -396.876 where: short stacking energy: -152.606 Base-Backbone interact. energy: -0.051 local terms energy: -148.290368 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -49.003 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -523.662754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.662754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140128 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -144.908 Base-Backbone interact. energy: -0.003 local terms energy: -137.008655 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -587.840897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.840897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.993813 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.002 local terms energy: -154.038420 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -45.215 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: 480 Temperature: 0.950000 Total energy: -588.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.519173 (E_RNA) where: Base-Base interactions energy: -428.079 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.001 local terms energy: -160.438904 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -49.261 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: 480 Temperature: 1.000000 Total energy: -580.269165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.269165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.600657 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.002 local terms energy: -157.728479 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -47.935 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: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -574.902899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.902899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.013942 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -163.048 Base-Backbone interact. energy: -0.003 local terms energy: -151.090463 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -48.219 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -562.924273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.924273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908512 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -154.489 Base-Backbone interact. energy: -0.242 local terms energy: -158.259345 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -555.463327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.463327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.550039 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.001 local terms energy: -143.130419 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.805 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: 7, replica: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -565.620349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.620349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930022 (E_RNA) where: Base-Base interactions energy: -414.886 where: short stacking energy: -156.568 Base-Backbone interact. energy: -0.022 local terms energy: -151.022536 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -50.575 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: 8, replica: 7 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -529.304739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931444 (E_RNA) where: Base-Base interactions energy: -403.726 where: short stacking energy: -147.408 Base-Backbone interact. energy: -0.002 local terms energy: -126.203128 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -523.714373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.714373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644839 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -147.353 Base-Backbone interact. energy: 0.011 local terms energy: -141.490473 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -509.709058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.296625 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -140.760 Base-Backbone interact. energy: 0.560 local terms energy: -141.205889 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -596.172625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.172625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.431701 (E_RNA) where: Base-Base interactions energy: -427.094 where: short stacking energy: -161.530 Base-Backbone interact. energy: -0.575 local terms energy: -168.763573 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -50.235 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: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -582.088598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.088598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275707 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -159.770 Base-Backbone interact. energy: -0.001 local terms energy: -156.035575 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -49.499 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -583.697193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.697193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.828108 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.011 local terms energy: -169.346953 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -53.533 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -561.386990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.610150 (E_RNA) where: Base-Base interactions energy: -412.567 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.013 local terms energy: -149.030484 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -49.380 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: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -566.804086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935311 (E_RNA) where: Base-Base interactions energy: -413.547 where: short stacking energy: -155.376 Base-Backbone interact. energy: -0.009 local terms energy: -153.378631 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -547.690673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.690673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.153243 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -160.569 Base-Backbone interact. energy: -0.004 local terms energy: -147.319413 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -553.348478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.348478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.656626 (E_RNA) where: Base-Base interactions energy: -405.673 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.002 local terms energy: -147.980942 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.521 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: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -527.991365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.991365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.927364 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -154.624 Base-Backbone interact. energy: -0.004 local terms energy: -139.015834 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -550.862851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.862851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.352115 (E_RNA) where: Base-Base interactions energy: -404.439 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.004 local terms energy: -146.908582 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -530.213446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.213446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.945396 (E_RNA) where: Base-Base interactions energy: -393.269 where: short stacking energy: -147.822 Base-Backbone interact. energy: -0.006 local terms energy: -137.670148 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -47.765 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: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -590.761145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.761145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.945283 (E_RNA) where: Base-Base interactions energy: -422.380 where: short stacking energy: -161.635 Base-Backbone interact. energy: -0.047 local terms energy: -168.518658 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -33.092 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -583.950792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.104085 (E_RNA) where: Base-Base interactions energy: -422.075 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -162.027837 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -49.986 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: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -577.460459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.460459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.622119 (E_RNA) where: Base-Base interactions energy: -417.544 where: short stacking energy: -160.926 Base-Backbone interact. energy: -0.000 local terms energy: -162.443857 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -24.884 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -563.164794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.164794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246428 (E_RNA) where: Base-Base interactions energy: -420.350 where: short stacking energy: -157.127 Base-Backbone interact. energy: -0.001 local terms energy: -142.895364 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -557.903459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.903459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.320051 (E_RNA) where: Base-Base interactions energy: -409.770 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.006 local terms energy: -148.544636 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -48.505 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -558.986946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.986946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.405342 (E_RNA) where: Base-Base interactions energy: -412.603 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.003 local terms energy: -146.799382 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -552.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558874 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -154.919 Base-Backbone interact. energy: -0.001 local terms energy: -146.739352 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -540.771939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.771939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.327457 (E_RNA) where: Base-Base interactions energy: -404.168 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.001 local terms energy: -137.158616 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -48.263 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -537.908270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.908270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.173662 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -154.865 Base-Backbone interact. energy: -0.002 local terms energy: -137.797893 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -538.164208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.793247 (E_RNA) where: Base-Base interactions energy: -395.856 where: short stacking energy: -155.210 Base-Backbone interact. energy: -0.009 local terms energy: -142.928011 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -48.578 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: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -592.930815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.930815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.094125 (E_RNA) where: Base-Base interactions energy: -426.185 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.003 local terms energy: -166.906243 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -586.370635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.370635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.517601 (E_RNA) where: Base-Base interactions energy: -421.462 where: short stacking energy: -162.990 Base-Backbone interact. energy: -0.000 local terms energy: -166.728377 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -52.213 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -577.995766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.995766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258532 (E_RNA) where: Base-Base interactions energy: -424.080 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.004 local terms energy: -154.174056 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -557.774445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.774445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.444995 (E_RNA) where: Base-Base interactions energy: -409.362 where: short stacking energy: -159.108 Base-Backbone interact. energy: -0.012 local terms energy: -149.071550 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -558.101773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.101773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.284126 (E_RNA) where: Base-Base interactions energy: -410.921 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.007 local terms energy: -147.355525 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -555.267935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.267935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.401681 (E_RNA) where: Base-Base interactions energy: -406.257 where: short stacking energy: -159.360 Base-Backbone interact. energy: -0.157 local terms energy: -149.416321 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -46.525 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -542.689864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.689864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845097 (E_RNA) where: Base-Base interactions energy: -389.068 where: short stacking energy: -145.979 Base-Backbone interact. energy: -0.000 local terms energy: -153.776693 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -541.527654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.527654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.257520 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -154.599 Base-Backbone interact. energy: -0.001 local terms energy: -145.019644 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -544.259928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.535350 (E_RNA) where: Base-Base interactions energy: -389.555 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.124 local terms energy: -154.856927 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -523.131148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.585880 (E_RNA) where: Base-Base interactions energy: -380.430 where: short stacking energy: -136.413 Base-Backbone interact. energy: -0.008 local terms energy: -143.148007 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -588.882522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.882522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.097461 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.003 local terms energy: -169.811689 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -595.509086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.509086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.773683 (E_RNA) where: Base-Base interactions energy: -429.402 where: short stacking energy: -162.952 Base-Backbone interact. energy: -0.002 local terms energy: -166.369350 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -572.421143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.832899 (E_RNA) where: Base-Base interactions energy: -420.175 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.001 local terms energy: -152.656806 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -577.616656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.616656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.185599 (E_RNA) where: Base-Base interactions energy: -420.973 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.004 local terms energy: -157.208347 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -34.232 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -559.166480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.166480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325616 (E_RNA) where: Base-Base interactions energy: -414.582 where: short stacking energy: -155.378 Base-Backbone interact. energy: -0.002 local terms energy: -144.741573 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -50.300 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: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -563.928139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.928139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.001310 (E_RNA) where: Base-Base interactions energy: -406.778 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.690261 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -551.465065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.465065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.722329 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -156.696 Base-Backbone interact. energy: -0.001 local terms energy: -152.100192 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -50.138 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: 484 Temperature: 1.250000 Total energy: -542.433263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.433263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.729863 (E_RNA) where: Base-Base interactions energy: -395.935 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.136 local terms energy: -146.659189 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -48.021 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: 6 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -530.815961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.815961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.531628 (E_RNA) where: Base-Base interactions energy: -377.163 where: short stacking energy: -141.875 Base-Backbone interact. energy: -0.006 local terms energy: -154.363349 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -532.288940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.288940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825817 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.006 local terms energy: -133.232997 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -49.512 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: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -589.653936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.653936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.723679 (E_RNA) where: Base-Base interactions energy: -423.774 where: short stacking energy: -158.628 Base-Backbone interact. energy: 0.380 local terms energy: -166.959160 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -579.768334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.768334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.246479 (E_RNA) where: Base-Base interactions energy: -426.127 where: short stacking energy: -165.355 Base-Backbone interact. energy: -0.003 local terms energy: -154.116117 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -48.652 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: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -583.555601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.555601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.800749 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -163.868 Base-Backbone interact. energy: -0.002 local terms energy: -157.793043 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -48.351 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: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -567.334696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.334696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540205 (E_RNA) where: Base-Base interactions energy: -421.835 where: short stacking energy: -156.310 Base-Backbone interact. energy: -0.004 local terms energy: -145.701053 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -565.769723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224533 (E_RNA) where: Base-Base interactions energy: -406.718 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.001 local terms energy: -159.504991 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -31.736 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -559.485523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.485523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028197 (E_RNA) where: Base-Base interactions energy: -408.166 where: short stacking energy: -163.167 Base-Backbone interact. energy: -0.008 local terms energy: -151.853702 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -546.258957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.258957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.604666 (E_RNA) where: Base-Base interactions energy: -395.789 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.001 local terms energy: -150.814885 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -51.528 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -542.384998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.384998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645827 (E_RNA) where: Base-Base interactions energy: -398.741 where: short stacking energy: -148.484 Base-Backbone interact. energy: -0.054 local terms energy: -143.851151 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -46.716 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: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -515.668085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.668085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.103035 (E_RNA) where: Base-Base interactions energy: -370.223 where: short stacking energy: -134.695 Base-Backbone interact. energy: 4.088 local terms energy: -149.968009 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -525.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.117222 (E_RNA) where: Base-Base interactions energy: -387.830 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.163 local terms energy: -138.124422 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -584.822885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.822885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.930164 (E_RNA) where: Base-Base interactions energy: -420.396 where: short stacking energy: -157.820 Base-Backbone interact. energy: -0.001 local terms energy: -164.533636 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.077 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: 486 Temperature: 0.950000 Total energy: -584.950901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.950901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.513942 (E_RNA) where: Base-Base interactions energy: -430.223 where: short stacking energy: -168.718 Base-Backbone interact. energy: -0.008 local terms energy: -155.282645 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -45.990 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -565.160607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.851047 (E_RNA) where: Base-Base interactions energy: -411.365 where: short stacking energy: -154.361 Base-Backbone interact. energy: -0.004 local terms energy: -154.482092 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.544 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -562.991566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.991566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.272107 (E_RNA) where: Base-Base interactions energy: -419.271 where: short stacking energy: -157.243 Base-Backbone interact. energy: -0.000 local terms energy: -144.000287 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -564.529414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.529414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.965563 (E_RNA) where: Base-Base interactions energy: -406.378 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.002 local terms energy: -158.586040 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -554.172218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.172218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332476 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.603 local terms energy: -148.597055 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -547.859680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.859680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.320795 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -147.620 Base-Backbone interact. energy: -0.003 local terms energy: -160.598322 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -48.811 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: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -543.742097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.013179 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.042 local terms energy: -154.862190 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.964 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -528.914364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.914364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604289 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.010 local terms energy: -128.642007 where: bonds (distance) C4'-P energy: -6.685 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -48.004 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -519.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.639448 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -147.308 Base-Backbone interact. energy: 1.110 local terms energy: -137.120037 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -46.330 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: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -579.665826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.665826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.965718 (E_RNA) where: Base-Base interactions energy: -414.320 where: short stacking energy: -161.511 Base-Backbone interact. energy: -0.001 local terms energy: -165.645127 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -51.045 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -583.780537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.780537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.880567 (E_RNA) where: Base-Base interactions energy: -422.602 where: short stacking energy: -163.457 Base-Backbone interact. energy: -0.004 local terms energy: -161.274588 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.466 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: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -568.468245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.468245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.804799 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.022 local terms energy: -154.968689 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -568.111581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.111581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244865 (E_RNA) where: Base-Base interactions energy: -422.405 where: short stacking energy: -157.626 Base-Backbone interact. energy: -0.001 local terms energy: -145.838815 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -544.731149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.126826 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.016 local terms energy: -149.347890 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -44.040 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -547.697512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.922572 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.016 local terms energy: -146.837351 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -48.457 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -548.691807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.691807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491914 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.001 local terms energy: -147.311983 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -543.034299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.258493 (E_RNA) where: Base-Base interactions energy: -416.965 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.006 local terms energy: -126.287107 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -515.453942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.453942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.756174 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.000 local terms energy: -144.786226 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -521.684214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.743670 (E_RNA) where: Base-Base interactions energy: -389.463 where: short stacking energy: -141.104 Base-Backbone interact. energy: -0.066 local terms energy: -132.214435 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -44.197 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: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -588.145602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.145602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.515141 (E_RNA) where: Base-Base interactions energy: -425.141 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.002 local terms energy: -163.371620 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -50.625 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: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -581.692787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.692787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.813480 (E_RNA) where: Base-Base interactions energy: -423.791 where: short stacking energy: -162.278 Base-Backbone interact. energy: -0.004 local terms energy: -158.018315 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.230 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -559.452897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.452897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.792080 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -158.358 Base-Backbone interact. energy: 1.540 local terms energy: -148.056066 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -51.647 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -571.686748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.165906 (E_RNA) where: Base-Base interactions energy: -410.002 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.126 local terms energy: -162.038164 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -549.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007462 (E_RNA) where: Base-Base interactions energy: -402.512 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.034 local terms energy: -147.460722 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.212 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: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -552.073745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.073745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.556111 (E_RNA) where: Base-Base interactions energy: -402.635 where: short stacking energy: -153.891 Base-Backbone interact. energy: -0.156 local terms energy: -149.764596 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -49.321 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: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -556.290496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.738000 (E_RNA) where: Base-Base interactions energy: -402.285 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.012 local terms energy: -154.440681 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -51.274 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -532.241514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.241514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.821793 (E_RNA) where: Base-Base interactions energy: -396.049 where: short stacking energy: -151.089 Base-Backbone interact. energy: -0.001 local terms energy: -136.771707 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -504.256380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.256380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.771751 (E_RNA) where: Base-Base interactions energy: -382.047 where: short stacking energy: -139.656 Base-Backbone interact. energy: -0.013 local terms energy: -122.711254 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -518.704292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.704292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.030975 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.006 local terms energy: -128.407026 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -589.553408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.553408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652052 (E_RNA) where: Base-Base interactions energy: -427.423 where: short stacking energy: -166.230 Base-Backbone interact. energy: -0.005 local terms energy: -162.223556 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.854 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: 8 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -571.820503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.280526 (E_RNA) where: Base-Base interactions energy: -416.640 where: short stacking energy: -159.017 Base-Backbone interact. energy: -0.005 local terms energy: -155.635194 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -575.525318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.525318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.599715 (E_RNA) where: Base-Base interactions energy: -413.186 where: short stacking energy: -153.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.413013 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -51.086 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -575.416425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.416425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.660374 (E_RNA) where: Base-Base interactions energy: -419.586 where: short stacking energy: -159.877 Base-Backbone interact. energy: -0.002 local terms energy: -156.072056 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -51.807 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -558.221239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.221239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.539170 (E_RNA) where: Base-Base interactions energy: -404.024 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.128 local terms energy: -155.096502 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -552.161317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.161317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.235209 (E_RNA) where: Base-Base interactions energy: -404.077 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.040 local terms energy: -148.118222 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -49.557 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: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -550.547970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.730369 (E_RNA) where: Base-Base interactions energy: -403.131 where: short stacking energy: -149.922 Base-Backbone interact. energy: -0.000 local terms energy: -147.598950 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -545.263165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.815643 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -150.125 Base-Backbone interact. energy: -0.002 local terms energy: -146.998292 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -48.456 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: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -524.407444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.407444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892378 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.046 local terms energy: -145.906510 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -512.159945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.159945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.750694 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.041 local terms energy: -134.650515 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -586.751288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.751288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.819733 (E_RNA) where: Base-Base interactions energy: -422.422 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.002 local terms energy: -164.395280 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -33.578 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -50.612 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: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -588.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.083858 (E_RNA) where: Base-Base interactions energy: -420.294 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.001 local terms energy: -168.788469 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -50.514 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: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -584.114233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.259467 (E_RNA) where: Base-Base interactions energy: -421.298 where: short stacking energy: -161.793 Base-Backbone interact. energy: -0.000 local terms energy: -162.960787 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -50.820 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: 9 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -566.554755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.994799 (E_RNA) where: Base-Base interactions energy: -415.226 where: short stacking energy: -159.692 Base-Backbone interact. energy: -0.000 local terms energy: -151.767988 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.773 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: 3 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -564.132680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.132680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.276421 (E_RNA) where: Base-Base interactions energy: -419.930 where: short stacking energy: -157.556 Base-Backbone interact. energy: -0.001 local terms energy: -144.345883 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -47.859 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -553.509556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695360 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -152.444 Base-Backbone interact. energy: -0.064 local terms energy: -146.466251 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -50.142 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -556.221961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.221961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561121 (E_RNA) where: Base-Base interactions energy: -413.984 where: short stacking energy: -158.692 Base-Backbone interact. energy: -0.002 local terms energy: -142.575032 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -50.358 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: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -542.378064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.378064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.470062 (E_RNA) where: Base-Base interactions energy: -397.231 where: short stacking energy: -149.487 Base-Backbone interact. energy: -0.033 local terms energy: -145.206569 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -45.523 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -520.902518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.902518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.641409 (E_RNA) where: Base-Base interactions energy: -382.364 where: short stacking energy: -145.518 Base-Backbone interact. energy: -0.304 local terms energy: -138.973953 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -510.267386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.267386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748052 (E_RNA) where: Base-Base interactions energy: -375.728 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.011 local terms energy: -135.009853 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -47.923 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: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -595.787982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.787982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.914570 (E_RNA) where: Base-Base interactions energy: -426.096 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.001 local terms energy: -169.909430 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -582.615865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.615865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.712987 (E_RNA) where: Base-Base interactions energy: -422.569 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.002 local terms energy: -160.141874 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -51.002 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -580.277464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.277464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.425854 (E_RNA) where: Base-Base interactions energy: -419.325 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.000 local terms energy: -161.100139 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -567.182928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.790638 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.280 local terms energy: -163.850129 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -35.167 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -543.950958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.950958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274023 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -143.126 Base-Backbone interact. energy: -0.030 local terms energy: -154.932338 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -559.978706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.978706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.238777 (E_RNA) where: Base-Base interactions energy: -408.150 where: short stacking energy: -155.001 Base-Backbone interact. energy: -0.487 local terms energy: -151.602066 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -50.198 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -548.153335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.153335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.388112 (E_RNA) where: Base-Base interactions energy: -407.422 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.007 local terms energy: -140.958924 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -47.854 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: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -540.544194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.544194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.345324 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.004 local terms energy: -144.378643 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -545.124196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.608005 (E_RNA) where: Base-Base interactions energy: -398.228 where: short stacking energy: -155.382 Base-Backbone interact. energy: -0.002 local terms energy: -147.377693 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -48.969 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: 491 Temperature: 1.350000 Total energy: -511.231247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.231247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.160703 (E_RNA) where: Base-Base interactions energy: -376.639 where: short stacking energy: -142.804 Base-Backbone interact. energy: -0.011 local terms energy: -135.510717 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -592.373876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.373876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.591956 (E_RNA) where: Base-Base interactions energy: -426.769 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.008 local terms energy: -165.815392 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -51.822 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -583.606540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.606540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747581 (E_RNA) where: Base-Base interactions energy: -418.731 where: short stacking energy: -162.705 Base-Backbone interact. energy: -0.003 local terms energy: -165.014413 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -573.521112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.521112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.650152 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.001 local terms energy: -155.428587 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -568.804445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.804445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.457301 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.001 local terms energy: -151.928163 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -51.146 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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -579.942062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.942062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278751 (E_RNA) where: Base-Base interactions energy: -421.394 where: short stacking energy: -161.299 Base-Backbone interact. energy: -0.001 local terms energy: -158.884550 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -540.699719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.887845 (E_RNA) where: Base-Base interactions energy: -394.131 where: short stacking energy: -152.563 Base-Backbone interact. energy: 0.697 local terms energy: -149.537480 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -536.738356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.738356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.562933 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.590 local terms energy: -152.219244 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -540.732752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.732752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.949792 (E_RNA) where: Base-Base interactions energy: -395.812 where: short stacking energy: -148.390 Base-Backbone interact. energy: -0.004 local terms energy: -145.351076 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -527.545599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353228 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.006 local terms energy: -135.041733 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -527.731423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.731423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.111647 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -141.194 Base-Backbone interact. energy: -0.002 local terms energy: -142.106383 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -591.975434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.975434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.270969 (E_RNA) where: Base-Base interactions energy: -421.623 where: short stacking energy: -166.690 Base-Backbone interact. energy: -0.000 local terms energy: -170.647673 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -52.646 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -594.845694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.845694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.979367 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.003 local terms energy: -168.490380 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -575.718125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.718125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.962901 (E_RNA) where: Base-Base interactions energy: -411.701 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.001 local terms energy: -164.261720 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -51.157 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: 493 Temperature: 1.050000 Total energy: -578.677761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.677761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.992263 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -158.108 Base-Backbone interact. energy: -0.281 local terms energy: -158.486053 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -50.742 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: 10 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -568.809083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.809083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.055240 (E_RNA) where: Base-Base interactions energy: -413.169 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.292 local terms energy: -155.594006 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -557.066247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.162717 (E_RNA) where: Base-Base interactions energy: -412.903 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.005 local terms energy: -144.254523 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -518.510633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.510633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.821284 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.213 local terms energy: -129.248569 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -44.658 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: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -540.141740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.336262 (E_RNA) where: Base-Base interactions energy: -402.737 where: short stacking energy: -146.412 Base-Backbone interact. energy: -0.003 local terms energy: -137.596491 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -46.780 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: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -533.885248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.885248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.443521 (E_RNA) where: Base-Base interactions energy: -391.062 where: short stacking energy: -145.966 Base-Backbone interact. energy: -0.001 local terms energy: -143.380400 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -531.708628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.708628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226654 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -151.565 Base-Backbone interact. energy: -0.003 local terms energy: -133.586364 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -592.355423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.355423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.582186 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.003 local terms energy: -169.697908 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -49.901 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: 494 Temperature: 0.950000 Total energy: -588.242720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.276507 (E_RNA) where: Base-Base interactions energy: -429.370 where: short stacking energy: -166.848 Base-Backbone interact. energy: -0.001 local terms energy: -158.905226 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -50.056 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: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -587.619042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.619042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.835900 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.000 local terms energy: -163.019627 where: bonds (distance) C4'-P energy: -31.359 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.358 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: 8 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -566.615593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.210544 (E_RNA) where: Base-Base interactions energy: -408.523 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.002 local terms energy: -159.797289 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -565.021611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.021611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.231140 (E_RNA) where: Base-Base interactions energy: -410.951 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.002 local terms energy: -154.278474 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -46.626 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -567.712642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.712642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.748746 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.000 local terms energy: -159.133279 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -50.355 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: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -549.613566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183083 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -154.931 Base-Backbone interact. energy: -0.003 local terms energy: -144.199720 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -511.610522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.610522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.263997 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -143.976 Base-Backbone interact. energy: 0.439 local terms energy: -140.385168 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -41.033 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -532.211194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.211194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.707767 (E_RNA) where: Base-Base interactions energy: -391.367 where: short stacking energy: -149.786 Base-Backbone interact. energy: -0.007 local terms energy: -141.333679 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -526.399815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.399815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695961 (E_RNA) where: Base-Base interactions energy: -384.532 where: short stacking energy: -146.506 Base-Backbone interact. energy: 0.309 local terms energy: -142.472831 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -48.144 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: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -583.213729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.213729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.525544 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -164.572 Base-Backbone interact. energy: -0.001 local terms energy: -158.575591 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -581.529968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.529968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.066581 (E_RNA) where: Base-Base interactions energy: -416.620 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.158 local terms energy: -165.288524 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -574.334938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.334938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.812479 (E_RNA) where: Base-Base interactions energy: -414.455 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.001 local terms energy: -160.356479 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.842 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -565.979690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.508415 (E_RNA) where: Base-Base interactions energy: -409.097 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.142 local terms energy: -157.269040 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -558.810545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.810545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.026491 (E_RNA) where: Base-Base interactions energy: -405.408 where: short stacking energy: -153.027 Base-Backbone interact. energy: -0.001 local terms energy: -153.617501 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -562.043678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.043678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.233451 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.001 local terms energy: -154.121780 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -49.558 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: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -542.794665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.794665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073200 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -152.969 Base-Backbone interact. energy: 0.355 local terms energy: -142.512607 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -48.322 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -542.951485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.196353 (E_RNA) where: Base-Base interactions energy: -400.933 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.026 local terms energy: -142.237110 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -518.769619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.769619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673561 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.017 local terms energy: -143.848400 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -528.103802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.103802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780870 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.002 local terms energy: -142.728153 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -47.595 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: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -592.549461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.549461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.859776 (E_RNA) where: Base-Base interactions energy: -431.056 where: short stacking energy: -163.530 Base-Backbone interact. energy: -0.000 local terms energy: -161.803417 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -51.203 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: 496 Temperature: 0.950000 Total energy: -578.474103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.560560 (E_RNA) where: Base-Base interactions energy: -423.181 where: short stacking energy: -161.947 Base-Backbone interact. energy: -0.239 local terms energy: -155.140339 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -46.906 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -570.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.162049 (E_RNA) where: Base-Base interactions energy: -415.396 where: short stacking energy: -158.261 Base-Backbone interact. energy: -0.013 local terms energy: -155.752184 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -570.965377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.965377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.293439 (E_RNA) where: Base-Base interactions energy: -410.250 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.001 local terms energy: -161.042753 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -562.300054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.300054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.711082 (E_RNA) where: Base-Base interactions energy: -401.430 where: short stacking energy: -149.491 Base-Backbone interact. energy: -0.003 local terms energy: -161.278176 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -36.929 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -47.474 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -563.101040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.101040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.220687 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -149.368 Base-Backbone interact. energy: -0.005 local terms energy: -164.861429 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -35.752 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -48.731 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: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -550.503374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.503374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.771413 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -152.881 Base-Backbone interact. energy: -0.001 local terms energy: -152.421557 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -528.725536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.725536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.339765 (E_RNA) where: Base-Base interactions energy: -390.499 where: short stacking energy: -152.059 Base-Backbone interact. energy: -0.003 local terms energy: -138.837603 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -47.980 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: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -531.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.551137 (E_RNA) where: Base-Base interactions energy: -395.542 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.012 local terms energy: -136.996321 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -521.297801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.297801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.129793 (E_RNA) where: Base-Base interactions energy: -374.518 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.002 local terms energy: -147.609767 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -598.688429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.688429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.925332 (E_RNA) where: Base-Base interactions energy: -426.979 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.161 local terms energy: -171.785155 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -50.067 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: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -579.710688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.205887 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.001 local terms energy: -155.372813 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -580.901364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.901364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.277051 (E_RNA) where: Base-Base interactions energy: -420.915 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.002 local terms energy: -160.359534 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -50.304 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -572.273429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.605444 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.002 local terms energy: -161.355727 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -548.151579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.151579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.428491 (E_RNA) where: Base-Base interactions energy: -403.667 where: short stacking energy: -148.786 Base-Backbone interact. energy: -0.002 local terms energy: -146.174117 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -565.526122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.526122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.791557 (E_RNA) where: Base-Base interactions energy: -405.942 where: short stacking energy: -155.748 Base-Backbone interact. energy: -0.001 local terms energy: -159.849121 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -50.288 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -551.588926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.588926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.078891 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.042 local terms energy: -158.573145 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -50.070 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: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -537.912982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.286336 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -148.453 Base-Backbone interact. energy: -0.004 local terms energy: -140.669633 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -530.185452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.185452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.842346 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -144.741 Base-Backbone interact. energy: 0.003 local terms energy: -141.424017 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -47.225 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: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -543.462050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.462050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185827 (E_RNA) where: Base-Base interactions energy: -393.989 where: short stacking energy: -150.575 Base-Backbone interact. energy: -0.000 local terms energy: -150.196302 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -48.884 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -604.610699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.610699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.691058 (E_RNA) where: Base-Base interactions energy: -432.400 where: short stacking energy: -167.625 Base-Backbone interact. energy: -0.001 local terms energy: -172.289556 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -35.512 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -51.185 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: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -587.373019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.373019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.517961 (E_RNA) where: Base-Base interactions energy: -426.002 where: short stacking energy: -161.503 Base-Backbone interact. energy: -0.003 local terms energy: -161.512724 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -24.835 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -26.277 tors. eta vs tors. theta energy: -48.432 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: 5 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -573.130309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.130309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.484947 (E_RNA) where: Base-Base interactions energy: -411.507 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.046 local terms energy: -161.932381 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -51.976 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -568.659703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.659703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.743616 (E_RNA) where: Base-Base interactions energy: -412.056 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.001 local terms energy: -156.686523 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -49.014 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: 5, replica: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -562.799997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.403483 (E_RNA) where: Base-Base interactions energy: -411.528 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.212 local terms energy: -151.664036 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -551.241636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.241636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.617154 (E_RNA) where: Base-Base interactions energy: -400.496 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.132 local terms energy: -150.989266 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -545.852049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.852049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.072889 (E_RNA) where: Base-Base interactions energy: -388.700 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.023 local terms energy: -157.350483 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -515.408269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.408269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.286414 (E_RNA) where: Base-Base interactions energy: -381.039 where: short stacking energy: -139.000 Base-Backbone interact. energy: -0.149 local terms energy: -135.097950 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -47.873 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: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -536.050375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.050375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.814955 (E_RNA) where: Base-Base interactions energy: -385.826 where: short stacking energy: -150.914 Base-Backbone interact. energy: -0.004 local terms energy: -151.511878 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -515.603850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.603850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.277303 (E_RNA) where: Base-Base interactions energy: -379.910 where: short stacking energy: -147.501 Base-Backbone interact. energy: -0.280 local terms energy: -136.086972 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -590.864751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.176435 (E_RNA) where: Base-Base interactions energy: -423.446 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.001 local terms energy: -167.729579 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -582.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.057481 (E_RNA) where: Base-Base interactions energy: -420.311 where: short stacking energy: -159.809 Base-Backbone interact. energy: -0.002 local terms energy: -162.743762 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -582.197451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.467167 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.042 local terms energy: -164.030798 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -25.932 tors. eta vs tors. theta energy: -50.233 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: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -572.529700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.529700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.938557 (E_RNA) where: Base-Base interactions energy: -415.876 where: short stacking energy: -155.842 Base-Backbone interact. energy: -0.252 local terms energy: -156.811110 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -572.097935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218705 (E_RNA) where: Base-Base interactions energy: -423.379 where: short stacking energy: -162.680 Base-Backbone interact. energy: -0.001 local terms energy: -148.838413 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -567.618214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.618214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.462218 (E_RNA) where: Base-Base interactions energy: -411.077 where: short stacking energy: -159.133 Base-Backbone interact. energy: 1.149 local terms energy: -158.533965 where: bonds (distance) C4'-P energy: -27.549 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -538.650883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.937693 (E_RNA) where: Base-Base interactions energy: -400.217 where: short stacking energy: -151.979 Base-Backbone interact. energy: -0.001 local terms energy: -138.719830 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.303 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: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -544.893805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.893805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155509 (E_RNA) where: Base-Base interactions energy: -392.450 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.002 local terms energy: -152.704286 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -521.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.451808 (E_RNA) where: Base-Base interactions energy: -389.049 where: short stacking energy: -148.605 Base-Backbone interact. energy: 1.055 local terms energy: -134.623921 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -530.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359921 (E_RNA) where: Base-Base interactions energy: -393.231 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.002 local terms energy: -138.127022 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -47.254 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -593.328917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.328917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.573118 (E_RNA) where: Base-Base interactions energy: -431.885 where: short stacking energy: -171.562 Base-Backbone interact. energy: -0.003 local terms energy: -161.685903 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -588.677138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.677138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243377 (E_RNA) where: Base-Base interactions energy: -418.107 where: short stacking energy: -162.185 Base-Backbone interact. energy: -0.003 local terms energy: -171.132833 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -49.815 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: 500 Temperature: 1.000000 Total energy: -581.882876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.882876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.040476 (E_RNA) where: Base-Base interactions energy: -433.203 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.001 local terms energy: -148.836143 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -571.899340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.015463 (E_RNA) where: Base-Base interactions energy: -411.776 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.239 local terms energy: -160.000275 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -50.941 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: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -560.734820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.734820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.967046 (E_RNA) where: Base-Base interactions energy: -407.166 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.006 local terms energy: -153.795681 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -560.406726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.406726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568458 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.303 local terms energy: -154.616621 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -552.029335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.029335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253897 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -152.905 Base-Backbone interact. energy: -0.020 local terms energy: -146.638192 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -46.869 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: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -545.289996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.289996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.928747 (E_RNA) where: Base-Base interactions energy: -397.397 where: short stacking energy: -151.184 Base-Backbone interact. energy: -0.001 local terms energy: -148.530859 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -541.323585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.323585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.744062 (E_RNA) where: Base-Base interactions energy: -393.830 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.024 local terms energy: -147.889346 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -508.042942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.042942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.886827 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.011 local terms energy: -131.610358 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -598.515444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.650863 (E_RNA) where: Base-Base interactions energy: -432.920 where: short stacking energy: -165.996 Base-Backbone interact. energy: -0.000 local terms energy: -165.730956 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: -50.023 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -584.888902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.888902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.011981 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -163.723 Base-Backbone interact. energy: -0.001 local terms energy: -162.508017 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -50.517 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -584.771863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.771863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.884905 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.049 local terms energy: -161.630230 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -52.741 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -572.027387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.504632 (E_RNA) where: Base-Base interactions energy: -412.557 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.001 local terms energy: -159.946622 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -51.728 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -563.002429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.002429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.707325 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -160.151 Base-Backbone interact. energy: -0.000 local terms energy: -148.161685 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -552.911748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.911748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.479462 (E_RNA) where: Base-Base interactions energy: -394.735 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.043 local terms energy: -158.700928 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -47.794 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: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -543.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.320208 (E_RNA) where: Base-Base interactions energy: -406.584 where: short stacking energy: -155.213 Base-Backbone interact. energy: -0.003 local terms energy: -137.733409 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -51.076 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: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -538.427894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673937 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -150.961 Base-Backbone interact. energy: 1.559 local terms energy: -136.512985 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -45.359 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: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -533.498236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.498236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141506 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -150.584 Base-Backbone interact. energy: -0.002 local terms energy: -138.154906 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -46.945 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -504.411329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.411329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.877887 (E_RNA) where: Base-Base interactions energy: -381.847 where: short stacking energy: -141.003 Base-Backbone interact. energy: 0.741 local terms energy: -123.772001 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -46.424 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 14686584 moves confirmed later: 14889752 all moves confirmed: 29576336 percent of confirmed moves: 3.697042 current total energy: -550.428234 recalc. total energy: -550.428234 replica 5 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 14551195 moves confirmed later: 14754397 all moves confirmed: 29305592 percent of confirmed moves: 3.663199 current total energy: -545.135723 recalc. total energy: -545.135723 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14614727 moves confirmed later: 14819210 all moves confirmed: 29433937 percent of confirmed moves: 3.679242 current total energy: -541.005991 recalc. total energy: -541.005991 replica 9 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 14449222 moves confirmed later: 14643889 all moves confirmed: 29093111 percent of confirmed moves: 3.636639 current total energy: -540.771790 recalc. total energy: -540.771790 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14492917 moves confirmed later: 14691144 all moves confirmed: 29184061 percent of confirmed moves: 3.648008 current total energy: -488.357647 recalc. total energy: -488.357647 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 14803575 moves confirmed later: 14998204 all moves confirmed: 29801779 percent of confirmed moves: 3.725222 current total energy: -468.341861 recalc. total energy: -468.341861 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 14464926 moves confirmed later: 14664082 all moves confirmed: 29129008 percent of confirmed moves: 3.641126 current total energy: -491.220236 recalc. total energy: -491.220236 replica 7 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 16373108 moves confirmed later: 16601255 all moves confirmed: 32974363 percent of confirmed moves: 4.121795 current total energy: -511.248169 recalc. total energy: -511.248169 replica 3 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 14696975 moves confirmed later: 14897725 all moves confirmed: 29594700 percent of confirmed moves: 3.699337 current total energy: -484.113141 recalc. total energy: -484.113141 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 14568391 moves confirmed later: 14769844 all moves confirmed: 29338235 percent of confirmed moves: 3.667279 current total energy: -449.268800 recalc. total energy: -449.268800 out arg RESULTS//1/ID_280-4eeeb2c7_01 Time of doing 8000000 iterations: 6397.419 seconds